 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer07_STD_wB97XD_def2SVPD.in
 Output=11_L-cysteine_conformer07_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
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                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
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            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
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            S    2   1.00
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            S    1   1.00
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                 10.052739237           -0.41511149340
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            P    1   1.00
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            P    1   1.00
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                 18.504059617           -0.54952972010D-02
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                  1.7142196009           0.51273377761
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            D    1   1.00
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            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
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            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
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            D    1   1.00
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            D    1   1.00
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            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
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            D    1   1.00
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            D    1   1.00
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            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
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            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    6   1.00
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                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
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            D    1   1.00
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    1   1.00
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            D    1   1.00
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            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.1038910              0.4732600
            D    1   1.00
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            F    4   1.00
                 10.00                   0.073
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                  1.00                   0.350
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            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
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            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
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            D    1   1.00
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            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            S    1   1.00
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            P    4   1.00
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                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
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            F    1   1.00
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            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
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                  5.6984100000          -0.46968874449
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                  0.54478533555          0.52298161137
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
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            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
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                  0.11585976646          1.0000000
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                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
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            D    4   1.00
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                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
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            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
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            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
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                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
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            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
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            P    4   1.00
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                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
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            P    1   1.00
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            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
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            P    4   1.00
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                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
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            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
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                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
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            P    1   1.00
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            P    1   1.00
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            D    4   1.00
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                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
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            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-36084.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     36101.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer07_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 10:47:05 2021, MaxMem=  5368709120 cpu:               1.8 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer07_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 0.841982000000     -0.630213000000      0.360459000000
  S                                                 2.547171000000     -0.192191000000     -0.109995000000
  C                                                -0.225879000000      0.229919000000     -0.309856000000
  N                                                -0.226558000000      1.646777000000      0.057723000000
  C                                                -1.625290000000     -0.371631000000     -0.067003000000
  O                                                -1.831566000000     -1.553063000000     -0.022962000000
  O                                                -2.593125000000      0.543639000000      0.052246000000
  H                                                -0.077154000000      0.178374000000     -1.391781000000
  H                                                 0.739207000000     -0.597147000000      1.446150000000
  H                                                 0.710059000000     -1.667028000000      0.057631000000
  H                                                -2.140525000000      1.414460000000      0.004453000000
  H                                                 0.443329000000      2.173429000000     -0.486604000000
  H                                                -0.005119000000      1.777267000000      1.039014000000
  H                                                 2.614024000000      0.975209000000      0.551137000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.841982   -0.630213    0.360459
      2         16           0        2.547171   -0.192191   -0.109995
      3          6           0       -0.225879    0.229919   -0.309856
      4          7           0       -0.226558    1.646777    0.057723
      5          6           0       -1.625290   -0.371631   -0.067003
      6          8           0       -1.831566   -1.553063   -0.022962
      7          8           0       -2.593125    0.543639    0.052246
      8          1           0       -0.077154    0.178374   -1.391781
      9          1           0        0.739207   -0.597147    1.446150
     10          1           0        0.710059   -1.667028    0.057631
     11          1           0       -2.140525    1.414460    0.004453
     12          1           0        0.443329    2.173429   -0.486604
     13          1           0       -0.005119    1.777267    1.039014
     14          1           0        2.614024    0.975209    0.551137
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.822323   0.000000
     3  C    1.526262   2.812104   0.000000
     4  N    2.533399   3.332192   1.463763   0.000000
     5  C    2.517344   4.176539   1.542463   2.458857   0.000000
     6  O    2.854211   4.586162   2.416519   3.580717   1.200113
     7  O    3.643197   5.195230   2.415242   2.611050   1.337402
     8  H    2.137515   2.944041   1.093315   2.068717   2.110514
     9  H    1.091046   2.419568   2.167715   2.809916   2.816263
    10  H    1.088161   2.361826   2.146959   3.443625   2.673470
    11  H    3.633562   4.956705   2.273279   1.928751   1.860294
    12  H    2.955816   3.188125   2.063083   1.011139   3.306445
    13  H    2.640829   3.422451   2.064575   1.014394   2.909637
    14  H    2.398723   1.343275   3.059708   2.960298   4.490864
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.231992   0.000000
     8  H    2.819486   2.923823   0.000000
     9  H    3.111421   3.787981   3.053151   0.000000
    10  H    2.545455   3.974683   2.475077   1.753134   0.000000
    11  H    2.983689   0.982578   2.781165   3.797092   4.198122
    12  H    4.390541   3.488069   2.251775   3.391043   3.887987
    13  H    3.943957   3.032050   2.910397   2.521433   3.652090
    14  H    5.146360   5.248766   3.413549   2.605435   3.293941
                   11         12         13         14
    11  H    0.000000
    12  H    2.737421   0.000000
    13  H    2.400397   1.638768   0.000000
    14  H    4.805990   2.687853   2.782307   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.85D-17
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.841982   -0.630213    0.360459
      2         16           0        2.547171   -0.192191   -0.109995
      3          6           0       -0.225879    0.229919   -0.309856
      4          7           0       -0.226558    1.646777    0.057723
      5          6           0       -1.625290   -0.371631   -0.067003
      6          8           0       -1.831566   -1.553063   -0.022962
      7          8           0       -2.593125    0.543638    0.052246
      8          1           0       -0.077154    0.178374   -1.391781
      9          1           0        0.739207   -0.597147    1.446150
     10          1           0        0.710059   -1.667028    0.057631
     11          1           0       -2.140525    1.414460    0.004453
     12          1           0        0.443329    2.173429   -0.486604
     13          1           0       -0.005119    1.777267    1.039014
     14          1           0        2.614024    0.975209    0.551137
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.4961684           1.1702730           0.9600507
 Leave Link  202 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       374.2750386855 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0071554585 Hartrees.
 Nuclear repulsion after empirical dispersion term =      374.2678832270 Hartrees.
 Leave Link  301 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               7.0 elap:               0.9
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  6.39D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               2.5 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer07_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000000   -0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               2.3 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.498881778327    
 DIIS: error= 3.29D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.498881778327     IErMin= 1 ErrMin= 3.29D-03
 ErrMax= 3.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 1.17D-02
 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.390 Goal=   None    Shift=    0.000
 GapD=    0.390 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1.
 RMSDP=4.92D-03 MaxDP=1.74D-01              OVMax= 1.84D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.92D-03    CP:  9.92D-01
 E= -721.508689518394     Delta-E=       -0.009807740067 Rises=F Damp=F
 DIIS: error= 7.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.508689518394     IErMin= 2 ErrMin= 7.12D-04
 ErrMax= 7.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-04 BMatP= 1.17D-02
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03
 Coeff-Com: -0.522D-02 0.101D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.518D-02 0.101D+01
 Gap=     0.385 Goal=   None    Shift=    0.000
 RMSDP=9.15D-04 MaxDP=4.10D-02 DE=-9.81D-03 OVMax= 6.27D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.14D-04    CP:  9.90D-01  1.15D+00
 E= -721.509072215383     Delta-E=       -0.000382696989 Rises=F Damp=F
 DIIS: error= 5.70D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.509072215383     IErMin= 3 ErrMin= 5.70D-04
 ErrMax= 5.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-04 BMatP= 4.08D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.70D-03
 Coeff-Com: -0.469D-01 0.463D+00 0.583D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.466D-01 0.461D+00 0.586D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=1.56D-04 MaxDP=6.22D-03 DE=-3.83D-04 OVMax= 2.71D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.06D-04    CP:  9.89D-01  1.18D+00  1.07D+00
 E= -721.509277137400     Delta-E=       -0.000204922017 Rises=F Damp=F
 DIIS: error= 9.59D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.509277137400     IErMin= 4 ErrMin= 9.59D-05
 ErrMax= 9.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-06 BMatP= 2.90D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-01 0.739D-01 0.166D+00 0.775D+00
 Coeff:     -0.143D-01 0.739D-01 0.166D+00 0.775D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=6.74D-05 MaxDP=2.24D-03 DE=-2.05D-04 OVMax= 9.18D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.90D-05    CP:  9.89D-01  1.18D+00  1.14D+00  1.14D+00
 E= -721.509286149206     Delta-E=       -0.000009011806 Rises=F Damp=F
 DIIS: error= 5.02D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.509286149206     IErMin= 5 ErrMin= 5.02D-05
 ErrMax= 5.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 9.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-02-0.382D-01-0.325D-01 0.294D+00 0.775D+00
 Coeff:      0.143D-02-0.382D-01-0.325D-01 0.294D+00 0.775D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=2.36D-05 MaxDP=9.11D-04 DE=-9.01D-06 OVMax= 4.29D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  9.89D-01  1.19D+00  1.16D+00  1.19D+00  1.09D+00
 E= -721.509288164885     Delta-E=       -0.000002015679 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.509288164885     IErMin= 6 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.86D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-02-0.176D-01-0.193D-01 0.691D-01 0.280D+00 0.686D+00
 Coeff:      0.121D-02-0.176D-01-0.193D-01 0.691D-01 0.280D+00 0.686D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=5.50D-06 MaxDP=3.04D-04 DE=-2.02D-06 OVMax= 1.36D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.71D-06    CP:  9.89D-01  1.19D+00  1.17D+00  1.21D+00  1.16D+00
                    CP:  1.14D+00
 E= -721.509288305067     Delta-E=       -0.000000140182 Rises=F Damp=F
 DIIS: error= 5.45D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.509288305067     IErMin= 7 ErrMin= 5.45D-06
 ErrMax= 5.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 1.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-03-0.652D-03-0.164D-02-0.209D-01-0.202D-01 0.247D+00
 Coeff-Com:  0.797D+00
 Coeff:      0.234D-03-0.652D-03-0.164D-02-0.209D-01-0.202D-01 0.247D+00
 Coeff:      0.797D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=2.54D-06 MaxDP=1.56D-04 DE=-1.40D-07 OVMax= 7.92D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.40D-06    CP:  9.89D-01  1.19D+00  1.17D+00  1.21D+00  1.19D+00
                    CP:  1.26D+00  1.20D+00
 E= -721.509288330906     Delta-E=       -0.000000025839 Rises=F Damp=F
 DIIS: error= 3.28D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.509288330906     IErMin= 8 ErrMin= 3.28D-06
 ErrMax= 3.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 1.82D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-04 0.206D-02 0.193D-02-0.205D-01-0.500D-01 0.222D-01
 Coeff-Com:  0.410D+00 0.634D+00
 Coeff:     -0.340D-04 0.206D-02 0.193D-02-0.205D-01-0.500D-01 0.222D-01
 Coeff:      0.410D+00 0.634D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=7.67D-05 DE=-2.58D-08 OVMax= 2.96D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.96D-07    CP:  9.89D-01  1.19D+00  1.16D+00  1.21D+00  1.19D+00
                    CP:  1.31D+00  1.31D+00  1.21D+00
 E= -721.509288336419     Delta-E=       -0.000000005513 Rises=F Damp=F
 DIIS: error= 6.23D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.509288336419     IErMin= 9 ErrMin= 6.23D-07
 ErrMax= 6.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 5.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-04 0.872D-03 0.946D-03-0.522D-02-0.161D-01-0.272D-01
 Coeff-Com:  0.417D-01 0.220D+00 0.786D+00
 Coeff:     -0.458D-04 0.872D-03 0.946D-03-0.522D-02-0.161D-01-0.272D-01
 Coeff:      0.417D-01 0.220D+00 0.786D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=5.40D-07 MaxDP=4.75D-05 DE=-5.51D-09 OVMax= 1.29D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.90D-07    CP:  9.89D-01  1.19D+00  1.16D+00  1.21D+00  1.20D+00
                    CP:  1.32D+00  1.38D+00  1.41D+00  1.26D+00
 E= -721.509288336989     Delta-E=       -0.000000000570 Rises=F Damp=F
 DIIS: error= 1.87D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.509288336989     IErMin=10 ErrMin= 1.87D-07
 ErrMax= 1.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-11 BMatP= 3.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-04 0.165D-04 0.297D-04 0.935D-03 0.166D-02-0.816D-02
 Coeff-Com: -0.337D-01-0.221D-01 0.187D+00 0.874D+00
 Coeff:     -0.104D-04 0.165D-04 0.297D-04 0.935D-03 0.166D-02-0.816D-02
 Coeff:     -0.337D-01-0.221D-01 0.187D+00 0.874D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=1.71D-07 MaxDP=1.18D-05 DE=-5.70D-10 OVMax= 5.00D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.74D-08    CP:  9.89D-01  1.19D+00  1.16D+00  1.21D+00  1.20D+00
                    CP:  1.32D+00  1.40D+00  1.49D+00  1.37D+00  1.09D+00
 E= -721.509288337055     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 6.19D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.509288337055     IErMin=11 ErrMin= 6.19D-08
 ErrMax= 6.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-05-0.996D-04-0.114D-03 0.800D-03 0.219D-02 0.112D-02
 Coeff-Com: -0.119D-01-0.283D-01-0.398D-01 0.179D+00 0.897D+00
 Coeff:      0.353D-05-0.996D-04-0.114D-03 0.800D-03 0.219D-02 0.112D-02
 Coeff:     -0.119D-01-0.283D-01-0.398D-01 0.179D+00 0.897D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=4.96D-08 MaxDP=3.66D-06 DE=-6.59D-11 OVMax= 1.95D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  9.89D-01  1.19D+00  1.16D+00  1.21D+00  1.20D+00
                    CP:  1.32D+00  1.40D+00  1.50D+00  1.41D+00  1.18D+00
                    CP:  1.20D+00
 E= -721.509288337052     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -721.509288337055     IErMin=12 ErrMin= 2.47D-08
 ErrMax= 2.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-13 BMatP= 2.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-05-0.258D-04-0.313D-04 0.105D-03 0.368D-03 0.115D-02
 Coeff-Com:  0.747D-03-0.475D-02-0.318D-01-0.543D-01 0.255D+00 0.834D+00
 Coeff:      0.187D-05-0.258D-04-0.313D-04 0.105D-03 0.368D-03 0.115D-02
 Coeff:      0.747D-03-0.475D-02-0.318D-01-0.543D-01 0.255D+00 0.834D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=2.07D-07 DE= 2.50D-12 OVMax= 7.32D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.67D-09    CP:  9.89D-01  1.19D+00  1.16D+00  1.21D+00  1.20D+00
                    CP:  1.32D+00  1.40D+00  1.50D+00  1.42D+00  1.20D+00
                    CP:  1.30D+00  1.15D+00
 E= -721.509288337073     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -721.509288337073     IErMin=13 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-14 BMatP= 4.36D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-08 0.896D-05 0.953D-05-0.107D-03-0.263D-03 0.179D-03
 Coeff-Com:  0.228D-02 0.342D-02-0.318D-02-0.476D-01-0.725D-01 0.262D+00
 Coeff-Com:  0.856D+00
 Coeff:      0.223D-08 0.896D-05 0.953D-05-0.107D-03-0.263D-03 0.179D-03
 Coeff:      0.228D-02 0.342D-02-0.318D-02-0.476D-01-0.725D-01 0.262D+00
 Coeff:      0.856D+00
 Gap=     0.384 Goal=   None    Shift=    0.000
 RMSDP=4.70D-09 MaxDP=1.27D-07 DE=-2.09D-11 OVMax= 3.24D-07

 SCF Done:  E(RwB97XD) =  -721.509288337     A.U. after   13 cycles
            NFock= 13  Conv=0.47D-08     -V/T= 2.0059
 KE= 7.172599182664D+02 PE=-2.450016590113D+03 EE= 6.369795002825D+02
 Leave Link  502 at Fri Aug 13 10:48:06 2021, MaxMem=  5368709120 cpu:             448.8 elap:              56.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.28524442D+02

 Leave Link  801 at Fri Aug 13 10:48:06 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 2.22D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 1.91D-01 7.54D-02.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 2.90D-02 2.87D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.93D-03 1.06D-02.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 2.26D-04 3.18D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 6.25D-06 3.92D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 1.76D-07 5.21D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 3.71D-09 7.91D-06.
     11 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 6.83D-11 1.08D-06.
     10 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 8.75D-13 1.43D-07.
      4 vectors produced by pass 10 Test12= 9.44D-14 8.33D-09 XBig12= 1.14D-14 1.54D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 4.26D-14
 Solved reduced A of dimension   113 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.896718D+02
      2  0.741635D+00  0.763315D+02
      3 -0.577559D+00 -0.617897D+00  0.601085D+02
 Isotropic polarizability for W=    0.088559       75.37 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.847409D+02 -0.320572D+01 -0.521306D+00
      2  -0.511666D+02  0.454071D+01  0.922320D+00
      3  -0.335744D+02 -0.133499D+01 -0.401014D+00
      4   0.553730D+01  0.139608D+02 -0.177995D+01
      5   0.433308D+01 -0.354164D+01  0.612982D+02
      6   0.445784D+00  0.481256D+01  0.100810D+02
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1  -0.218595D+01 -0.316552D+01 -0.214156D+01
      2   0.282751D+01 -0.108630D+01  0.323100D+02
      3  -0.178527D+01 -0.134109D+02  0.319421D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.176169D+01  0.389024D+01 -0.114160D+02
      2  -0.485439D+01 -0.222574D+01  0.948726D+02
      3   0.874302D+01 -0.651274D+02  0.398743D+01
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1   0.613533D+00 -0.360166D-01  0.647591D+00
      2  -0.360166D-01 -0.523016D-01 -0.100661D+01
      3   0.647591D+00 -0.100661D+01 -0.639265D+00
 OR G Eigenvalues:    -1.5146     0.3120     1.1245  Iso=     0.0260
 Eigenvectors:
   (1)  -0.235185   0.547189   0.803288
   (2)   0.670251   0.689833  -0.273670
   (3)   0.703884  -0.474042   0.528992
 w=    0.088559 a.u., Optical Rotation Beta=      0.0260 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =       10.89 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 6.75D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.25D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 4.16D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 1.26D-01 4.64D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 1.81D-03 5.73D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 2.48D-05 5.76D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 2.74D-07 5.65D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 1.96D-09 4.63D-06.
     30 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 1.32D-11 4.83D-07.
     30 vectors produced by pass  7 Test12= 1.57D-14 2.78D-09 XBig12= 7.55D-14 3.02D-08.
      1 vectors produced by pass  8 Test12= 1.57D-14 2.78D-09 XBig12= 5.51D-16 3.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.44D-15
 Solved reduced A of dimension   241 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.06D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 3.06D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.82D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.896718D+02  0.741635D+00 -0.577559D+00
      2   0.741635D+00  0.763315D+02 -0.617897D+00
      3  -0.577559D+00 -0.617897D+00  0.601085D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.218595D+01 -0.316552D+01 -0.214156D+01
      2   0.282751D+01 -0.108630D+01  0.323100D+02
      3  -0.178527D+01 -0.134109D+02  0.319421D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.847409D+02 -0.320572D+01 -0.521306D+00
      2  -0.511666D+02  0.454071D+01  0.922320D+00
      3  -0.335744D+02 -0.133499D+01 -0.401014D+00
      4   0.553730D+01  0.139608D+02 -0.177995D+01
      5   0.433308D+01 -0.354164D+01  0.612982D+02
      6   0.445784D+00  0.481256D+01  0.100810D+02
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.817008D+01 -0.257913D+01  0.172056D+01 -0.370725D+01  0.104994D+01
      2  -0.257913D+01  0.282706D+00  0.497335D+00  0.104994D+01  0.319915D+01
      3   0.172056D+01  0.497335D+00 -0.781357D+00 -0.497826D-01  0.113630D+01
                 6             7             8             9            10 
      1  -0.497826D-01  0.355117D+01 -0.347668D+00  0.151284D+01  0.162254D+02
      2   0.113630D+01 -0.347668D+00  0.124432D+01  0.776109D+00  0.465794D+00
      3  -0.259422D+00  0.151284D+01  0.776109D+00 -0.579328D+01 -0.221529D+01
                11            12            13            14            15 
      1   0.465794D+00 -0.221529D+01 -0.204888D+00  0.227139D+01 -0.197672D+00
      2   0.100901D+01 -0.637775D+00  0.227139D+01 -0.527953D+01 -0.340615D+01
      3  -0.637775D+00  0.260973D+01 -0.197672D+00 -0.340615D+01 -0.233880D+01
                16            17            18            19            20 
      1  -0.393770D+01 -0.686533D-01  0.370368D+01  0.305665D+01  0.250931D+01
      2  -0.686533D-01 -0.365923D+01 -0.161725D+01  0.250931D+01 -0.783638D+00
      3   0.370368D+01 -0.161725D+01 -0.175235D+01 -0.114519D+00  0.467098D+00
                21            22            23            24            25 
      1  -0.114519D+00  0.483344D+01  0.133857D+00 -0.100754D+00 -0.176015D+01
      2   0.467098D+00  0.133857D+00 -0.214012D+01 -0.691286D+00  0.104849D+01
      3  -0.675593D+00 -0.100754D+00 -0.691286D+00  0.770173D+00 -0.719084D+00
                26            27            28            29            30 
      1   0.104849D+01 -0.719084D+00 -0.206238D+01 -0.132294D+01  0.975136D+00
      2  -0.780355D+00  0.159856D+00 -0.132294D+01 -0.251308D+01  0.996321D-01
      3   0.159856D+00  0.553510D+01  0.975136D+00  0.996321D-01 -0.143241D+01
                31            32            33            34            35 
      1  -0.167500D+01 -0.227574D+01  0.409370D+00  0.154246D+01  0.162275D+00
      2  -0.227574D+01  0.372280D+01  0.553442D+00  0.162275D+00  0.406724D+00
      3   0.409370D+00  0.553442D+00 -0.102993D+01 -0.150559D+01 -0.111951D+01
                36            37            38            39            40 
      1  -0.150559D+01 -0.367425D+01 -0.214797D+01 -0.261443D+00 -0.163660D+01
      2  -0.111951D+01 -0.214797D+01  0.127461D+01  0.224798D-01  0.244152D+01
      3  -0.369429D+01 -0.261443D+00  0.224798D-01 -0.355853D+00 -0.153961D+00
                41            42            43            44            45 
      1   0.244152D+01 -0.153961D+00  0.219995D+00 -0.205344D+00 -0.239652D+00
      2   0.643456D+01 -0.613739D-01 -0.205344D+00  0.436105D+00  0.325260D+00
      3  -0.613739D-01  0.499483D+00 -0.239652D+00  0.325260D+00 -0.281457D+00
                46            47            48            49            50 
      1  -0.189324D+01 -0.311361D+01  0.856929D-01 -0.432386D+01 -0.301217D+01
      2  -0.311361D+01 -0.256853D+01 -0.135845D+00 -0.301217D+01 -0.131830D+02
      3   0.856929D-01 -0.135845D+00 -0.250362D+00  0.150511D-01  0.529147D-01
                51            52            53            54            55 
      1   0.150511D-01 -0.621055D-01  0.569585D-01 -0.106098D+01 -0.864519D+01
      2   0.529147D-01  0.569585D-01  0.198558D+00 -0.310034D+01  0.181777D+01
      3  -0.246656D+01 -0.106098D+01 -0.310034D+01  0.239997D+00  0.241934D+00
                56            57            58            59            60 
      1   0.181777D+01  0.241934D+00 -0.152540D+01 -0.374827D+01 -0.998729D-01
      2  -0.243767D+01 -0.222755D+00 -0.374827D+01 -0.126087D+01  0.176813D+00
      3  -0.222755D+00 -0.901834D+00 -0.998729D-01  0.176813D+00  0.456394D+00
                61            62            63            64            65 
      1   0.116639D+01  0.106485D-01 -0.184420D+01  0.420959D+00 -0.521853D+00
      2   0.106485D-01  0.768934D-01  0.111979D+01 -0.521853D+00  0.319257D+00
      3  -0.184420D+01  0.111979D+01  0.423305D+00 -0.908715D+00 -0.487327D-01
                66            67            68            69            70 
      1  -0.908715D+00 -0.114542D+01  0.101453D+00  0.808652D-01 -0.191809D+01
      2  -0.487327D-01  0.101453D+00  0.468291D+00 -0.947020D+00 -0.189090D+00
      3   0.820232D+00  0.808652D-01 -0.947020D+00 -0.277155D+00  0.183217D+00
                71            72            73            74            75 
      1  -0.189090D+00  0.183217D+00  0.472468D-01  0.137957D+00  0.931446D+00
      2  -0.136914D+01  0.633462D-02  0.137957D+00 -0.885618D-01 -0.223936D-01
      3   0.633462D-02 -0.715277D+01  0.931446D+00 -0.223936D-01 -0.532618D+00
                76            77            78            79            80 
      1   0.944139D+00 -0.291567D+00 -0.112649D+00  0.274526D+01  0.192432D+00
      2  -0.291567D+00 -0.635833D+00  0.844768D+00  0.192432D+00  0.119396D+01
      3  -0.112649D+00  0.844768D+00  0.197208D+00 -0.158410D+01 -0.122809D+01
                81            82            83            84            85 
      1  -0.158410D+01 -0.190462D+00 -0.644953D+00 -0.580340D+00 -0.189312D+01
      2  -0.122809D+01 -0.644953D+00 -0.195845D-01 -0.295138D-01 -0.683185D+00
      3   0.736016D+01 -0.580340D+00 -0.295138D-01 -0.546551D-01 -0.127321D+00
                86            87            88            89            90 
      1  -0.683185D+00 -0.127321D+00 -0.169392D+01 -0.235522D+00 -0.281242D+00
      2  -0.736515D+01 -0.608615D+00 -0.235522D+00 -0.134719D+01 -0.111675D+01
      3  -0.608615D+00 -0.104787D+01 -0.281242D+00 -0.111675D+01 -0.158664D+00
                91            92            93            94            95 
      1   0.194043D+01  0.193751D+01 -0.593966D-01  0.488244D+01  0.624442D-01
      2   0.193751D+01  0.692021D+00  0.117782D+00  0.624442D-01  0.485266D+01
      3  -0.593966D-01  0.117782D+00 -0.364986D+00  0.237162D-01  0.263008D-01
                96            97            98            99           100 
      1   0.237162D-01 -0.295084D+00 -0.551553D-01 -0.640116D+00  0.245302D+01
      2   0.263008D-01 -0.551553D-01 -0.155461D+00  0.550919D+00  0.174324D+01
      3   0.872173D+00 -0.640116D+00  0.550919D+00 -0.467557D-01 -0.891531D+00
               101           102           103           104           105 
      1   0.174324D+01 -0.891531D+00  0.245749D+01  0.198680D+01 -0.675531D+00
      2   0.309771D+01 -0.821077D+00  0.198680D+01  0.344622D+01 -0.896825D+00
      3  -0.821077D+00  0.103392D+01 -0.675531D+00 -0.896825D+00  0.114497D+01
               106           107           108           109           110 
      1  -0.220587D+01 -0.926801D+00  0.932735D+00 -0.230852D+00  0.536525D+00
      2  -0.926801D+00 -0.198393D+01  0.138008D+01  0.536525D+00  0.428255D+00
      3   0.932735D+00  0.138008D+01 -0.144873D+01  0.466030D+00  0.547420D+00
               111           112           113           114           115 
      1   0.466030D+00  0.563371D+00  0.228375D+00  0.347222D+00  0.154244D+01
      2   0.547420D+00  0.228375D+00  0.127005D+01  0.848677D+00  0.199497D+00
      3   0.577339D+00  0.347222D+00  0.848677D+00  0.940185D+00  0.913100D+00
               116           117           118           119           120 
      1   0.199497D+00  0.913100D+00  0.722745D+00  0.118234D+01  0.610436D+00
      2   0.230713D+01  0.201647D+01  0.118234D+01  0.130749D+01  0.166345D+00
      3   0.201647D+01  0.569211D+01  0.610436D+00  0.166345D+00  0.308443D+00
               121           122           123           124           125 
      1   0.243067D+01  0.173515D+01  0.641319D+00  0.110521D+01  0.357927D+00
      2   0.173515D+01  0.647079D+01  0.297206D+01  0.357927D+00  0.343161D+01
      3   0.641319D+00  0.297206D+01  0.253915D+01  0.629400D+00  0.184713D+01
               126 
      1   0.629400D+00
      2   0.184713D+01
      3   0.107764D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.166239D+01 -0.154665D+01  0.825869D+00 -0.753226D+00  0.551716D+01
      2   0.458164D+01  0.155844D+01 -0.217964D+01 -0.675338D-02  0.980843D+00
      3   0.528039D+01  0.246049D+01 -0.277042D+01  0.116908D+02 -0.364449D+01
                 6             7             8             9            10 
      1  -0.226387D+01  0.270322D+01  0.316009D+01 -0.449455D+01 -0.110663D+00
      2  -0.170721D+01 -0.101055D+02 -0.212278D+00 -0.237021D+01 -0.934903D+01
      3  -0.205814D+01 -0.197334D+01 -0.816702D+00 -0.146134D+01 -0.926703D+01
                11            12            13            14            15 
      1   0.200349D+01  0.102432D+01  0.213225D+01 -0.109893D+01 -0.579146D+01
      2  -0.182037D+01  0.124305D+02  0.277948D+00 -0.102308D+02 -0.791303D+01
      3  -0.819958D+01  0.254322D+01  0.889105D+01  0.165823D+02  0.102757D+02
                16            17            18            19            20 
      1   0.329522D+01  0.964852D+01  0.525437D+00 -0.219076D+01  0.726833D+00
      2  -0.550584D+01 -0.490211D+01 -0.369811D+01  0.313177D+01 -0.103282D+01
      3  -0.174408D+01  0.110015D+02  0.268930D+01  0.488388D+01 -0.672164D+01
                21            22            23            24            25 
      1  -0.899405D+00  0.102079D+01  0.784125D-01 -0.338724D+00 -0.224806D+01
      2   0.346089D+01  0.123455D+01 -0.254581D+01  0.344109D+01 -0.231620D+01
      3   0.517173D+00 -0.263858D+01 -0.279864D+01  0.380694D+00  0.129272D+01
                26            27            28            29            30 
      1   0.398154D+01 -0.442021D-01 -0.284335D+01 -0.883774D+00  0.455265D+01
      2   0.315222D+00 -0.437131D+01 -0.165369D+01  0.192998D+01  0.522527D+01
      3   0.147945D+01 -0.997297D-01 -0.666575D+01 -0.106457D+02  0.136631D+01
                31            32            33            34            35 
      1  -0.235847D+01 -0.305501D+01 -0.224214D+01  0.436817D+01  0.669869D+01
      2   0.137879D+00  0.109730D+01 -0.122455D+01 -0.189271D+01 -0.279864D+00
      3   0.638732D+00  0.111997D+00  0.903457D+00  0.461010D+01  0.210401D+00
                36            37            38            39            40 
      1   0.769846D+01  0.125985D+01  0.727264D+00  0.153939D+00  0.172992D+01
      2   0.320818D+01 -0.372611D+01  0.174308D+00 -0.662427D+01 -0.118821D+01
      3  -0.439093D+01 -0.666672D+01  0.147692D+01 -0.242391D+00  0.124510D+01
                41            42            43            44            45 
      1   0.333955D+00  0.946210D+01  0.357272D+00  0.944986D+01 -0.375583D+00
      2   0.167315D+01 -0.261061D+01 -0.180077D+02 -0.217960D+01  0.340987D+01
      3   0.123772D+02 -0.135161D+01  0.320774D+01 -0.172840D+01  0.137867D+01
                46            47            48            49            50 
      1   0.142582D+00  0.540434D-01 -0.274369D+01 -0.797902D-01  0.894017D+00
      2  -0.115349D+00 -0.257943D-01  0.556514D+01 -0.101463D+01 -0.106008D+01
      3  -0.128171D+01 -0.621674D+01 -0.605201D-01  0.100054D+02 -0.232354D+02
                51            52            53            54            55 
      1  -0.113087D+02 -0.616385D+00  0.830905D+00  0.554470D+00 -0.880949D+00
      2   0.579155D+01  0.284932D+01  0.578495D+01 -0.110554D+01 -0.218762D+00
      3   0.613413D+00 -0.187470D+01  0.484223D+00 -0.549179D+01 -0.424306D+01
                56            57            58            59            60 
      1  -0.276760D+00  0.271692D+01  0.171703D+00 -0.293389D+00 -0.370715D+01
      2  -0.182874D+00  0.957499D+01  0.106452D+01 -0.126637D+00 -0.161950D+01
      3  -0.170125D+02  0.119521D+00 -0.131131D+02 -0.914206D+01 -0.103977D+00
                61            62            63            64            65 
      1   0.417647D+00  0.200008D+01 -0.312663D+00  0.468491D+00 -0.785800D+00
      2   0.616589D+01 -0.113448D+01 -0.201651D+01  0.200675D+01 -0.187376D+00
      3  -0.527972D+00  0.187186D+01  0.206588D+01  0.347110D+00 -0.292733D+00
                66            67            68            69            70 
      1   0.145267D+00 -0.444550D+00 -0.380960D+00 -0.316787D+00  0.255484D+00
      2   0.105420D+00 -0.277443D+00  0.612805D+00 -0.876522D-01 -0.299853D+01
      3  -0.161983D+00  0.180939D+01  0.114278D+00 -0.591192D-02 -0.461829D+00
                71            72            73            74            75 
      1   0.250853D+01  0.117453D+01  0.760215D+00 -0.786142D+00 -0.808415D+00
      2   0.163282D-01  0.244749D+01  0.203610D+01 -0.347063D+00  0.189244D+01
      3  -0.480568D+00  0.806272D+00  0.268142D+00 -0.186114D+01 -0.398068D+00
                76            77            78            79            80 
      1  -0.541927D+00  0.242122D+00 -0.179877D+00 -0.210147D+01  0.176365D+01
      2  -0.463875D+00  0.666137D+00  0.144640D+00 -0.446032D+01 -0.741376D+00
      3   0.256142D+00  0.689043D+00 -0.296740D+00 -0.270436D+01 -0.551102D+00
                81            82            83            84            85 
      1   0.644480D+01 -0.847689D+00 -0.720261D-01 -0.444668D+00 -0.148055D+00
      2   0.483073D+01 -0.457303D+00  0.173109D+00  0.879844D+00 -0.954262D-01
      3   0.251134D+01  0.249341D+01  0.140809D+00  0.817534D+00  0.599244D+01
                86            87            88            89            90 
      1  -0.334911D+01 -0.301649D+01 -0.412155D+00 -0.872109D+00 -0.308435D+00
      2  -0.114394D+00 -0.725442D+00 -0.116669D+01 -0.799120D+00 -0.342464D+00
      3   0.856228D+01  0.852272D+00  0.266467D+01  0.187272D+01  0.142447D+01
                91            92            93            94            95 
      1   0.440584D+00  0.998493D-01  0.761205D+00 -0.949022D-01  0.397761D+00
      2  -0.199600D+00 -0.449026D+00 -0.125000D+01 -0.170026D+00 -0.392105D+00
      3   0.948789D+01  0.910837D+01  0.225495D+00  0.122941D+02  0.179449D+02
                96            97            98            99           100 
      1  -0.110834D+01  0.915458D+00  0.996489D+00  0.295944D+00  0.227898D+01
      2  -0.241116D+01 -0.165111D+01 -0.179276D+01  0.635971D-01  0.207117D+01
      3   0.604298D+00 -0.302343D+00 -0.907537D+00  0.254289D+00  0.923559D+01
               101           102           103           104           105 
      1   0.156671D+01 -0.325082D+01  0.150806D+01  0.194769D+01 -0.255274D+01
      2  -0.398611D+00 -0.224117D-01  0.161948D+00  0.662687D+00  0.508508D+00
      3   0.291222D+01 -0.211936D+01  0.737207D+01  0.469602D+01 -0.196819D+01
               106           107           108           109           110 
      1  -0.271388D+01 -0.129881D+01  0.240110D+01 -0.781245D+00 -0.375243D+00
      2  -0.214557D+01  0.368849D+00 -0.521491D+00 -0.116461D+01  0.628190D-01
      3  -0.638932D+01 -0.237413D+01  0.225895D+01  0.743790D+00  0.973748D+00
               111           112           113           114           115 
      1  -0.198945D+01 -0.434023D+00 -0.177964D+01 -0.246889D+01 -0.281666D+01
      2  -0.549809D+00 -0.121969D+00 -0.597560D+00  0.111965D+00 -0.313051D+01
      3   0.779130D+00  0.208119D+01  0.603818D+00  0.114332D+01  0.350369D+01
               116           117           118           119           120 
      1  -0.223304D+01 -0.119630D+02  0.641565D+00 -0.451797D+00 -0.437332D-01
      2  -0.600925D+00 -0.263025D+01  0.276967D+01  0.234437D+00  0.154487D+01
      3   0.149032D+01  0.357970D+01 -0.498476D+01 -0.428637D+01 -0.304852D+00
               121           122           123           124           125 
      1  -0.142042D+01  0.856788D+00 -0.422015D+01 -0.103503D+01  0.152947D+01
      2   0.461488D+00  0.937444D+01  0.830141D+01 -0.468646D+00  0.578759D+01
      3  -0.169066D+01 -0.224917D+02 -0.927592D+01  0.699026D+00 -0.115521D+02
               126 
      1  -0.190711D+01
      2   0.338338D+01
      3  -0.552509D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.440683D+02 -0.576956D+01  0.615688D+01 -0.152508D+02  0.117126D+02
      2   0.240884D+02  0.289791D+01 -0.466101D+01  0.953830D+01 -0.139112D+02
      3   0.199798D+02  0.287164D+01 -0.149588D+01  0.571248D+01  0.219853D+01
      4  -0.616533D+00 -0.475878D+01  0.238153D+01  0.748788D+01  0.230538D+01
      5   0.820847D+01  0.358169D+01 -0.110642D+02 -0.234653D+00  0.185388D+01
      6  -0.415849D+01  0.115637D+01 -0.755519D+00  0.107416D+01 -0.358708D+01
                 6             7             8             9            10 
      1   0.149178D+01  0.127800D+02  0.655653D+00  0.138862D+02  0.976631D+02
      2  -0.278314D+01 -0.101935D+02 -0.335850D+01 -0.135730D+00 -0.537743D+02
      3   0.129136D+01 -0.258647D+01  0.270285D+01 -0.137505D+02 -0.438887D+02
      4   0.920896D+00 -0.273762D+01  0.156983D+01  0.167346D+01 -0.404020D+01
      5  -0.364072D+01  0.569590D+01  0.133874D+01 -0.486058D+01 -0.115170D+02
      6   0.154647D+01 -0.467521D+00  0.138382D+01  0.349789D+01  0.343286D+00
                11            12            13            14            15 
      1   0.154776D+01 -0.129401D+02  0.518350D+01  0.688713D+00  0.480627D-01
      2  -0.285096D+01  0.596656D+01 -0.722055D+01  0.946945D+01 -0.359236D+01
      3   0.130319D+01  0.697357D+01  0.203706D+01 -0.101582D+02  0.354430D+01
      4   0.168488D+02 -0.459832D+01  0.238670D+02 -0.327159D+02 -0.165078D+02
      5  -0.525033D+01  0.288625D+02 -0.358054D+01 -0.179199D+02 -0.120510D+02
      6   0.501424D+00 -0.111072D+01 -0.194958D+01 -0.683824D+01  0.142833D+02
                16            17            18            19            20 
      1  -0.184762D+02  0.298391D+01  0.304243D+01 -0.656848D+00 -0.239313D+01
      2   0.745600D+01 -0.135415D+01 -0.199264D+02  0.413365D+01  0.200143D+01
      3   0.110202D+02 -0.162976D+01  0.168840D+02 -0.347680D+01  0.391707D+00
      4  -0.133974D+00 -0.178880D+02 -0.104713D+02 -0.509974D+01  0.630570D+01
      5   0.340041D+02 -0.102647D+02 -0.622446D+01  0.275523D+01 -0.115846D+00
      6  -0.378808D+01  0.115600D+02 -0.354388D+01  0.113503D+01 -0.109509D+01
                21            22            23            24            25 
      1  -0.907685D+00  0.823405D+01  0.912665D+00  0.158798D+01 -0.861958D+01
      2  -0.128354D+01 -0.376218D+01 -0.491323D+01 -0.428485D+00  0.401873D+01
      3   0.219122D+01 -0.447186D+01  0.400056D+01 -0.115949D+01  0.460086D+01
      4  -0.503399D+00 -0.662771D+01  0.794434D+01 -0.127210D+01 -0.272309D+01
      5   0.204010D+01 -0.157297D+00 -0.565696D+00  0.400592D+01 -0.553582D+00
      6  -0.221347D+00 -0.252795D+01 -0.542237D+00 -0.230820D+01  0.224999D+00
                26            27            28            29            30 
      1   0.324989D-01  0.657007D+01  0.161956D+02  0.848147D+01  0.456368D+00
      2  -0.240758D+01  0.815553D+01 -0.132028D+02 -0.120597D+02  0.222572D+01
      3   0.237508D+01 -0.147256D+02 -0.299280D+01  0.357823D+01 -0.268209D+01
      4  -0.594321D+00  0.890055D+00 -0.504806D+01 -0.358161D+01  0.287804D+01
      5  -0.989097D-02 -0.232147D+01  0.604120D+00  0.146979D+01  0.515600D+01
      6   0.106547D+01  0.143660D+01  0.488612D+01  0.249420D+01 -0.820452D+01
                31            32            33            34            35 
      1   0.258128D+01 -0.127790D+02 -0.122279D+01 -0.657589D+00  0.633909D+00
      2  -0.794708D+01  0.217709D+02  0.339401D+01  0.257335D+01  0.332214D+01
      3   0.536579D+01 -0.899190D+01 -0.217122D+01 -0.191576D+01 -0.395605D+01
      4   0.299989D+01 -0.127700D+02  0.150024D+01  0.347865D+01  0.158835D+01
      5   0.833028D+00  0.569871D+00 -0.269965D+01  0.405903D+01 -0.218922D+01
      6   0.294981D+01  0.427995D+01  0.116057D+01 -0.812764D+01 -0.308980D+01
                36            37            38            39            40 
      1   0.539705D+01 -0.100092D+02  0.123040D+02 -0.525595D+00 -0.110758D+01
      2  -0.299108D+01  0.311583D+01 -0.112034D+02 -0.127770D+01 -0.470641D+01
      3  -0.240597D+01  0.689337D+01 -0.110061D+01  0.180330D+01  0.581399D+01
      4  -0.647203D+01  0.814987D+01 -0.143192D+02  0.197847D+00 -0.239274D+02
      5   0.181753D+01 -0.993386D+00 -0.402822D+00 -0.900835D+01 -0.221339D+01
      6  -0.125271D+02 -0.587952D+00 -0.582214D-01  0.152710D+01 -0.767246D+00
                41            42            43            44            45 
      1   0.784433D+01  0.945367D-01  0.345396D+01 -0.313839D+01 -0.435694D+01
      2  -0.199568D+02 -0.141017D-01 -0.316425D+01  0.216921D+01 -0.645353D+01
      3   0.121124D+02 -0.804349D-01 -0.289704D+00  0.969173D+00  0.108105D+02
      4  -0.297450D+02  0.589327D+00  0.271368D+00  0.260070D+01 -0.298173D+01
      5  -0.335366D-01 -0.303736D+01  0.283133D+01 -0.239778D+01  0.404970D+01
      6  -0.159236D+01 -0.134085D+02 -0.217751D+00  0.328049D+01  0.757656D+00
                46            47            48            49            50 
      1   0.129026D+02  0.621077D+01 -0.192161D+00  0.123042D+02 -0.237461D+02
      2  -0.259882D+01  0.234863D+01  0.449295D+00  0.167168D+01  0.445423D+02
      3  -0.103038D+02 -0.855940D+01 -0.257134D+00 -0.139759D+02 -0.207962D+02
      4   0.190508D+02  0.238729D+02 -0.123696D-01  0.275485D+02  0.565651D+02
      5   0.586001D+00  0.237585D+00  0.882703D+01  0.149046D+01  0.716976D+00
      6   0.356562D+00  0.464823D+00  0.384610D+01  0.107184D+01  0.139211D+01
                51            52            53            54            55 
      1  -0.564710D+00 -0.887229D+00  0.226688D+00 -0.409976D+01  0.557542D+02
      2   0.938257D-01  0.104866D+01 -0.789315D+00  0.298467D+01 -0.328596D+02
      3   0.470884D+00 -0.161433D+00  0.562627D+00  0.111509D+01 -0.228946D+02
      4   0.211999D+00 -0.367355D+00 -0.118798D+01  0.129933D+02 -0.215886D+02
      5   0.113010D+02  0.956384D+01  0.132583D+02 -0.908485D+00 -0.503587D+00
      6   0.174835D+02  0.403472D+01  0.140545D+02 -0.388147D+00  0.448036D+00
                56            57            58            59            60 
      1  -0.898913D+01  0.145549D+00  0.556570D+01  0.128813D+02 -0.658905D+00
      2   0.236158D+01  0.318216D+00 -0.658617D+01 -0.513324D+01  0.315979D+00
      3   0.662755D+01 -0.463766D+00  0.102047D+01 -0.774803D+01  0.342926D+00
      4   0.212228D+02  0.287989D+00  0.204549D+02 -0.239171D+01 -0.910498D+00
      5  -0.110255D+00  0.177639D+02 -0.338447D+00 -0.104474D+01 -0.436843D+01
      6  -0.252885D+00 -0.458237D+01 -0.778853D+00  0.912157D+00  0.720801D+01
                61            62            63            64            65 
      1  -0.176025D+01  0.965205D+00  0.641999D+01  0.117610D+00  0.608502D+00
      2   0.162745D+01  0.555919D-02 -0.828105D+01 -0.325327D+01 -0.264513D+00
      3   0.132800D+00 -0.970764D+00  0.186106D+01  0.313566D+01 -0.343989D+00
      4   0.887857D+00 -0.174090D+01 -0.551918D+01  0.319688D+00  0.178530D+00
      5   0.158743D+02 -0.614468D+01 -0.351983D+01 -0.660057D+00 -0.354257D-01
      6  -0.199730D+01  0.515209D+01  0.609880D+00 -0.518073D+00  0.205804D+00
                66            67            68            69            70 
      1   0.105327D+01  0.218522D+00 -0.420888D+01 -0.346010D+00  0.182028D+01
      2   0.966805D+00  0.519132D+00  0.803713D+00 -0.101352D+01  0.101403D+01
      3  -0.202008D+01 -0.737654D+00  0.340517D+01  0.135953D+01 -0.283430D+01
      4  -0.180760D+00  0.203590D+01 -0.764433D+00  0.279011D+00  0.117324D+01
      5   0.401407D+01  0.314043D+00  0.231323D-01 -0.412052D-01  0.372182D+01
      6   0.360273D+00  0.274285D+00  0.484107D+00  0.579880D+01  0.137772D+00
                71            72            73            74            75 
      1   0.128755D+01 -0.169551D+02  0.248832D+01  0.687138D-01  0.355977D+01
      2  -0.101159D+01 -0.120688D+02 -0.423350D+01  0.122178D+00  0.539404D+00
      3  -0.275952D+00  0.290239D+02  0.174518D+01 -0.190892D+00 -0.409917D+01
      4   0.831908D+00 -0.745061D+00  0.354676D+00  0.259152D+01 -0.172506D+01
      5   0.607985D-01  0.114596D+01 -0.110306D+01 -0.127998D+01  0.687181D+01
      6   0.378108D+01 -0.250171D+01 -0.930025D+00 -0.106784D+01  0.838353D+00
                76            77            78            79            80 
      1   0.220686D+01 -0.491982D+01  0.107029D+01  0.103478D+02  0.460715D+01
      2  -0.992683D+00  0.246887D+01 -0.929925D+00 -0.161813D+01 -0.836302D+00
      3  -0.121418D+01  0.245095D+01 -0.140363D+00 -0.872970D+01 -0.377084D+01
      4   0.668824D+00 -0.609369D+00  0.717659D+00 -0.917423D+00  0.630210D+00
      5  -0.912206D+00  0.481532D+00  0.208989D+00  0.179967D+01 -0.139561D+01
      6  -0.126087D+01 -0.178642D+01  0.504344D+01  0.141945D+01  0.555262D+01
                81            82            83            84            85 
      1  -0.244454D+02  0.170782D+01 -0.120521D+01 -0.106549D+01 -0.575907D+01
      2  -0.703668D+01  0.146898D+01  0.116567D+01  0.124681D+01  0.475769D+01
      3   0.314821D+02 -0.317681D+01  0.395426D-01 -0.181318D+00  0.100137D+01
      4  -0.989227D+00 -0.272015D-01  0.462425D+01  0.215720D+00  0.276124D+01
      5   0.623933D+01 -0.861594D+00 -0.239025D+00  0.113991D+01 -0.903957D+00
      6  -0.963591D+01  0.894532D+00  0.192669D-01  0.836796D-01 -0.165208D+00
                86            87            88            89            90 
      1  -0.187924D+02 -0.142894D+01 -0.376253D+01 -0.367950D+01 -0.494856D+01
      2   0.276027D+02  0.289121D+01  0.272845D+01  0.453362D+01  0.266857D+01
      3  -0.881024D+01 -0.146228D+01  0.103407D+01 -0.854124D+00  0.227999D+01
      4  -0.102595D+02 -0.810918D+00 -0.580914D-01 -0.231655D+01 -0.139930D+01
      5  -0.115715D+01 -0.159628D+01  0.562166D+00 -0.153683D+01 -0.426516D+00
      6   0.464125D+00  0.437524D+01  0.711329D+00  0.545437D+01  0.160363D+01
                91            92            93            94            95 
      1  -0.140257D+02 -0.504603D+01 -0.177690D+00 -0.176626D+02 -0.678967D+01
      2   0.112853D+02  0.181353D+01  0.306034D+00  0.937145D+01  0.104959D+02
      3   0.274037D+01  0.323250D+01 -0.128344D+00  0.829111D+01 -0.370621D+01
      4  -0.309302D+01 -0.668527D+00 -0.241357D+00  0.756161D+01 -0.204913D+02
      5   0.371861D+00  0.267519D+00 -0.168263D+01  0.628671D+00  0.375227D+00
      6  -0.386580D-01  0.156285D-01 -0.143107D+01  0.325897D+00 -0.136525D+00
                96            97            98            99           100 
      1   0.134450D+00  0.776924D+00  0.268580D+00 -0.625295D+00 -0.234286D+01
      2  -0.126324D+00 -0.478301D+00 -0.283927D+00  0.239777D-01  0.618695D+01
      3  -0.812633D-02 -0.298623D+00  0.153462D-01  0.601317D+00 -0.384409D+01
      4  -0.698004D-01 -0.205956D+00  0.615874D+00 -0.285288D+01  0.713019D+01
      5  -0.439140D+01  0.311923D+01 -0.257773D+01  0.209380D+00 -0.170823D+01
      6   0.179451D+01 -0.167730D+01  0.258836D+01 -0.356647D+00 -0.522665D+01
               101           102           103           104           105 
      1  -0.874921D+01  0.177354D+01 -0.513409D+01 -0.953629D+01  0.269398D+01
      2   0.133000D+02 -0.338265D+01  0.856938D+01  0.157943D+02 -0.470327D+01
      3  -0.455079D+01  0.160911D+01 -0.343529D+01 -0.625799D+01  0.200928D+01
      4   0.949207D+01 -0.373113D+01  0.856974D+01  0.727538D+01 -0.269889D+01
      5  -0.206308D+01  0.156911D+01 -0.356245D+00 -0.137126D+01  0.137024D+01
      6  -0.520955D+01  0.580331D+01 -0.410599D+01 -0.613359D+01  0.544941D+01
               106           107           108           109           110 
      1   0.236159D+01  0.592509D+01 -0.523959D+01 -0.179348D+01 -0.208782D+01
      2  -0.342940D+01 -0.710670D+01  0.374900D+01  0.134862D+01  0.232572D+01
      3   0.106780D+01  0.118161D+01  0.149059D+01  0.444869D+00 -0.237899D+00
      4  -0.481503D+01 -0.376943D+01  0.420209D+01  0.165791D+00  0.254995D+01
      5   0.175551D+01  0.205528D+01 -0.224536D+01  0.707501D+00  0.108362D+01
      6   0.534804D+01  0.800636D+01 -0.646377D+01  0.161110D+01  0.247444D+01
               111           112           113           114           115 
      1  -0.187200D+01 -0.235247D+00 -0.438823D+01 -0.290121D+01 -0.612268D+00
      2   0.966973D+00  0.496490D+00  0.468571D+01  0.331718D+01 -0.343707D+00
      3   0.905029D+00 -0.261243D+00 -0.297480D+00 -0.415974D+00  0.955975D+00
      4   0.190005D+01  0.303770D+01  0.164177D+01  0.109627D+01  0.344939D+01
      5   0.166030D+01  0.162519D+00  0.350525D+00  0.999377D+00  0.216563D+01
      6   0.355541D+01  0.180618D+01  0.416257D+01  0.663884D+01  0.391730D+01
               116           117           118           119           120 
      1  -0.770239D+01 -0.120544D+02  0.562962D+01  0.600773D+01  0.376530D+01
      2   0.584626D+01 -0.271984D+00 -0.148668D+01 -0.245251D+01 -0.199588D+01
      3   0.185612D+01  0.123264D+02 -0.414294D+01 -0.355522D+01 -0.176942D+01
      4   0.134090D+01  0.228637D+01  0.508404D+01  0.119730D+02  0.251333D+01
      5   0.140350D+00  0.237028D+00  0.353614D+01  0.223866D+01  0.395888D+01
      6   0.101387D+02  0.216256D+02  0.178518D+01  0.351638D+00  0.291325D+00
               121           122           123           124           125 
      1   0.836080D+01  0.233147D+00  0.413407D+00  0.362008D+01 -0.265403D+01
      2  -0.272021D+01  0.805593D+01  0.275506D+01 -0.854327D+00  0.168319D+01
      3  -0.564059D+01 -0.828907D+01 -0.316847D+01 -0.276575D+01  0.970831D+00
      4   0.132338D+02  0.347568D+02  0.163771D+02  0.269802D+01  0.183194D+02
      5   0.526802D+01  0.177211D+02  0.139405D+02  0.507283D+01  0.104046D+02
      6   0.347596D+01  0.830352D+01  0.504298D+01  0.122361D+01  0.740345D+01
               126 
      1  -0.266301D+01
      2  -0.488765D+00
      3   0.315177D+01
      4   0.938540D+01
      5   0.623021D+01
      6   0.526805D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 10:56:40 2021, MaxMem=  5368709120 cpu:            4096.1 elap:             513.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.03665 -19.31181 -19.25681 -14.48203 -10.44014
 Alpha  occ. eigenvalues --  -10.37227 -10.35186  -8.08277  -6.03755  -6.03403
 Alpha  occ. eigenvalues --   -6.02756  -1.20483  -1.12150  -1.02982  -0.90824
 Alpha  occ. eigenvalues --   -0.82877  -0.73832  -0.70060  -0.65781  -0.61315
 Alpha  occ. eigenvalues --   -0.58491  -0.56768  -0.54478  -0.53575  -0.50354
 Alpha  occ. eigenvalues --   -0.48186  -0.47177  -0.43165  -0.41351  -0.40075
 Alpha  occ. eigenvalues --   -0.36355  -0.34045
 Alpha virt. eigenvalues --    0.04346   0.06244   0.07598   0.09166   0.09296
 Alpha virt. eigenvalues --    0.09975   0.12646   0.12789   0.13578   0.14064
 Alpha virt. eigenvalues --    0.14714   0.15708   0.17980   0.18133   0.18953
 Alpha virt. eigenvalues --    0.20397   0.20900   0.21046   0.21831   0.23590
 Alpha virt. eigenvalues --    0.24169   0.24578   0.25714   0.25823   0.27618
 Alpha virt. eigenvalues --    0.28711   0.29477   0.30306   0.31555   0.32377
 Alpha virt. eigenvalues --    0.33953   0.34124   0.35678   0.36355   0.37047
 Alpha virt. eigenvalues --    0.38124   0.38889   0.39859   0.40392   0.40808
 Alpha virt. eigenvalues --    0.41243   0.42589   0.43375   0.44125   0.44358
 Alpha virt. eigenvalues --    0.44977   0.46433   0.46585   0.47850   0.49107
 Alpha virt. eigenvalues --    0.49467   0.49986   0.51867   0.52035   0.52727
 Alpha virt. eigenvalues --    0.53512   0.54417   0.55318   0.55858   0.56599
 Alpha virt. eigenvalues --    0.56886   0.57740   0.58454   0.59741   0.60901
 Alpha virt. eigenvalues --    0.62182   0.63141   0.64396   0.65988   0.68031
 Alpha virt. eigenvalues --    0.68957   0.70787   0.71259   0.72246   0.73164
 Alpha virt. eigenvalues --    0.75847   0.76743   0.77663   0.79552   0.80376
 Alpha virt. eigenvalues --    0.81082   0.82452   0.82790   0.85687   0.88556
 Alpha virt. eigenvalues --    0.89179   0.91320   0.94136   0.95435   0.95676
 Alpha virt. eigenvalues --    0.97657   1.00472   1.02203   1.04562   1.06443
 Alpha virt. eigenvalues --    1.06964   1.10041   1.12100   1.12304   1.13659
 Alpha virt. eigenvalues --    1.15470   1.16862   1.18789   1.20323   1.22622
 Alpha virt. eigenvalues --    1.25595   1.27315   1.29696   1.30572   1.35549
 Alpha virt. eigenvalues --    1.40006   1.41330   1.45911   1.46451   1.49259
 Alpha virt. eigenvalues --    1.53995   1.57049   1.59699   1.61150   1.65604
 Alpha virt. eigenvalues --    1.68510   1.72635   1.75011   1.77164   1.78506
 Alpha virt. eigenvalues --    1.82623   1.83592   1.86328   1.88327   1.91149
 Alpha virt. eigenvalues --    1.91608   1.94461   1.96074   1.99030   1.99922
 Alpha virt. eigenvalues --    2.02926   2.05125   2.05709   2.09583   2.11157
 Alpha virt. eigenvalues --    2.15311   2.16437   2.21743   2.22391   2.23714
 Alpha virt. eigenvalues --    2.26717   2.28477   2.33282   2.36429   2.36963
 Alpha virt. eigenvalues --    2.40277   2.43876   2.47831   2.51028   2.55714
 Alpha virt. eigenvalues --    2.60855   2.65326   2.67453   2.81070   2.90643
 Alpha virt. eigenvalues --    2.94156   2.96121   2.98522   3.02774   3.06723
 Alpha virt. eigenvalues --    3.12087   3.14246   3.16796   3.21665   3.25516
 Alpha virt. eigenvalues --    3.34504   3.45361   3.53562   3.62001   3.69595
 Alpha virt. eigenvalues --    3.90946   4.03479
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.822433   0.268589   0.144062   0.018557  -0.056945  -0.032680
     2  S    0.268589  15.850534  -0.263391   0.003869   0.048041   0.001028
     3  C    0.144062  -0.263391   6.115605  -0.035434  -0.409917   0.033224
     4  N    0.018557   0.003869  -0.035434   7.292058  -0.121989   0.009306
     5  C   -0.056945   0.048041  -0.409917  -0.121989   5.415353   0.220082
     6  O   -0.032680   0.001028   0.033224   0.009306   0.220082   8.294405
     7  O   -0.007432   0.003511  -0.014306   0.007541   0.058343   0.008566
     8  H    0.034932   0.003299   0.302112   0.022911  -0.010816  -0.011258
     9  H    0.342703  -0.016525   0.022520  -0.003330   0.046867  -0.002408
    10  H    0.387333  -0.000277   0.018737   0.000846  -0.026115   0.008196
    11  H    0.005071   0.000093  -0.021885  -0.024441   0.101347  -0.014939
    12  H   -0.010572   0.019018   0.120993   0.031087   0.016801  -0.000491
    13  H   -0.035891   0.001052   0.048937   0.167196   0.037165  -0.005570
    14  H    0.010767   0.327954  -0.026703   0.002525  -0.000709  -0.000591
               7          8          9         10         11         12
     1  C   -0.007432   0.034932   0.342703   0.387333   0.005071  -0.010572
     2  S    0.003511   0.003299  -0.016525  -0.000277   0.000093   0.019018
     3  C   -0.014306   0.302112   0.022520   0.018737  -0.021885   0.120993
     4  N    0.007541   0.022911  -0.003330   0.000846  -0.024441   0.031087
     5  C    0.058343  -0.010816   0.046867  -0.026115   0.101347   0.016801
     6  O    0.008566  -0.011258  -0.002408   0.008196  -0.014939  -0.000491
     7  O    8.166431   0.001894  -0.007588   0.005770   0.204177  -0.001124
     8  H    0.001894   0.661070   0.010869   0.010173  -0.007595  -0.026556
     9  H   -0.007588   0.010869   0.542888   0.022993   0.002774   0.001028
    10  H    0.005770   0.010173   0.022993   0.558233  -0.000063   0.000791
    11  H    0.204177  -0.007595   0.002774  -0.000063   0.508178   0.006463
    12  H   -0.001124  -0.026556   0.001028   0.000791   0.006463   0.812899
    13  H   -0.009943   0.014214   0.003593  -0.001627  -0.025685  -0.089045
    14  H    0.000541   0.002024  -0.003104   0.003381  -0.000478  -0.000521
              13         14
     1  C   -0.035891   0.010767
     2  S    0.001052   0.327954
     3  C    0.048937  -0.026703
     4  N    0.167196   0.002525
     5  C    0.037165  -0.000709
     6  O   -0.005570  -0.000591
     7  O   -0.009943   0.000541
     8  H    0.014214   0.002024
     9  H    0.003593  -0.003104
    10  H   -0.001627   0.003381
    11  H   -0.025685  -0.000478
    12  H   -0.089045  -0.000521
    13  H    0.745884   0.007712
    14  H    0.007712   0.462767
 Mulliken charges:
               1
     1  C    0.109073
     2  S   -0.246795
     3  C   -0.034552
     4  N   -0.370703
     5  C    0.682493
     6  O   -0.506870
     7  O   -0.416382
     8  H   -0.007272
     9  H    0.036720
    10  H    0.011629
    11  H    0.266983
    12  H    0.119229
    13  H    0.142008
    14  H    0.214438
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.157422
     2  S   -0.032357
     3  C   -0.041824
     4  N   -0.109465
     5  C    0.682493
     6  O   -0.506870
     7  O   -0.149399
 Electronic spatial extent (au):  <R**2>=           1132.6631
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.5710    Y=              3.8388    Z=              0.6121  Tot=              4.6606
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -63.0713   YY=            -49.3642   ZZ=            -47.3114
   XY=             -1.9503   XZ=              1.5219   YZ=              1.4334
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.8223   YY=              3.8848   ZZ=              5.9375
   XY=             -1.9503   XZ=              1.5219   YZ=              1.4334
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              2.5517  YYY=             15.6882  ZZZ=              2.4180  XYY=              8.3353
  XXY=             19.0123  XXZ=              0.2506  XZZ=             -6.8364  YZZ=              2.8895
  YYZ=              1.0484  XYZ=              2.2013
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1169.1706 YYYY=           -303.5401 ZZZZ=            -79.7031 XXXY=             11.5273
 XXXZ=              2.5597 YYYX=             -9.8150 YYYZ=              3.2107 ZZZX=              3.0075
 ZZZY=              3.6057 XXYY=           -233.1531 XXZZ=           -199.1652 YYZZ=            -60.4162
 XXYZ=              8.0218 YYXZ=             -1.7520 ZZXY=              2.3227
 N-N= 3.742678832270D+02 E-N=-2.450016591162D+03  KE= 7.172599182664D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 10:56:40 2021, MaxMem=  5368709120 cpu:               1.8 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.00807511D+00 1.49224262D+00 2.23181640D-01
 Polarizability= 8.36422555D+01 1.23653984D+00 7.02428125D+01
                -1.54045702D+00 6.60536905D-01 5.22931836D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 2     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 3      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 4      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000        0.2874    0.2888        0.3688    0.3708
 2     -0.2874   -0.2888        0.3109    0.3089       -6.6702   -6.6702
 3     -0.3688   -0.3708       14.7809   14.7817       -0.3108   -0.3089
 4     -0.3109   -0.3089       -0.0000    0.0000       -0.3696   -0.3708
 5     -8.1107   -8.1115        0.3696    0.3708        0.2874    0.2888
 6      0.3108    0.3089       -0.2874   -0.2888        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.8663   -0.8663        1.1125    1.1125
 2     -0.9268   -0.9268       -0.0000    0.0000        1.1125    1.1125
 3     -0.9268   -0.9268       -0.8663   -0.8663       -0.0000    0.0000
 4     -0.8663   -0.8663        0.9268    0.9268      -20.0106  -20.0106
 5     -1.1125   -1.1125       44.3451   44.3451       -0.9268   -0.9268
 6    -24.3345  -24.3345        1.1125    1.1125        0.8663    0.8663
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.1317    0.0000       -1.4401   -1.1551       -2.0167   -1.4833
 2      1.1304    1.1551       -1.3542   -1.2358       26.0966   26.6808
 3      1.5366    1.4833      -58.7681  -59.1268        1.2970    1.2358
 4      1.0055    1.2358        0.0756    0.0000        1.4482    1.4833
 5     32.4064   32.4460       -1.3320   -1.4833       -1.1385   -1.1551
 6     -1.2501   -1.2358        1.1329    1.1551       -0.0346    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0661    0.0000       -3.9827   -3.9268        0.3860    0.3380
 2      3.9116    3.9268       19.3080   18.8990       -1.7458   -2.1993
 3     -0.1621   -0.3380       11.3971   10.7603      -19.1391  -18.8990
 4    -18.9840  -18.8990        0.1815    0.0000       -0.4912   -0.3380
 5     -8.5449   -8.5610        0.7091    0.3380       -4.0337   -3.9268
 6     18.9079   18.8990        4.0351    3.9268       -0.1155    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -17.5780  -17.5922        4.7282    4.5437       -0.5643   -0.4795
 2    -47.3786  -47.3374        1.9446    1.8707       -0.4124   -0.4795
 3    -47.3948  -47.3374        4.6207    4.5437       -1.4066   -1.4436
 4      2.6316    2.6729       30.2589   29.7451        1.3795    0.9281
 5     -0.8932   -0.9641       12.0234   11.4982      -30.3097  -29.7451
 6    -12.1782  -12.4263        1.6824    0.9641       -2.6557   -2.6729
 Full mass-weighted force constant matrix:
 Low frequencies ---   -6.2556   -1.2026    0.0017    0.0025    0.0027    3.2043
 Low frequencies ---   70.6550   93.3205  178.9969
 Diagonal vibrational polarizability:
       27.0245173      36.2817680      21.9730227
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     70.6522                93.3204               178.9969
 Red. masses --      5.0198                 3.2598                 4.7319
 Frc consts  --      0.0148                 0.0167                 0.0893
 IR Inten    --      1.9555                 6.3296                 9.4754
 RamAct Fr= 1--      0.4119                 0.2668                 0.5123
  Dep-P Fr= 1--      0.7487                 0.6747                 0.7176
  Dep-U Fr= 1--      0.8563                 0.8057                 0.8356
 Alpha2 Fr= 1--      0.0000                 0.0004                 0.0003
 Beta2  Fr= 1--      0.0588                 0.0358                 0.0713
 AlphaG Fr= 1--      0.0003                -0.0022                -0.0002
 Gamma2 Fr= 1--      0.3391                 0.5159                -0.6999
 Delta2 Fr= 1--      0.2419                 0.1745                -0.1679
 Raman1 Fr= 1--       1.648                  1.067                  2.049
 ROA1   Fr= 1--      40.296                 55.110                -72.564
 CID1   Fr= 1--      24.454                 51.647                -35.411
 Raman2 Fr= 1--       0.705                  0.430                  0.856
 ROA2   Fr= 1--       6.203                 10.986                -15.455
 CID2   Fr= 1--       8.793                 25.556                -18.052
 Raman3 Fr= 1--       1.411                  0.860                  1.712
 ROA3   Fr= 1--      40.296                 55.110                -72.564
 CID3   Fr= 1--      28.558                 64.100                -42.380
 RC180  Fr= 1--       0.713                  0.611                  0.671
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.08   0.07    -0.01  -0.15  -0.20    -0.08   0.05  -0.23
     2  16    -0.00  -0.03   0.08     0.00   0.12   0.08     0.03  -0.13   0.08
     3   6    -0.01  -0.01  -0.08    -0.01  -0.08  -0.11    -0.04   0.18  -0.14
     4   7    -0.01   0.03  -0.23     0.09  -0.09  -0.09    -0.11   0.15  -0.03
     5   6     0.00  -0.01  -0.02    -0.03  -0.00   0.01     0.04   0.04  -0.01
     6   8    -0.01  -0.02  -0.26    -0.09   0.01   0.08     0.22   0.02   0.12
     7   8     0.05  -0.02   0.35     0.04   0.06   0.08    -0.08  -0.10   0.07
     8   1     0.02  -0.15  -0.07    -0.10  -0.07  -0.12    -0.10   0.27  -0.16
     9   1    -0.07   0.24   0.06    -0.11  -0.41  -0.20    -0.20  -0.14  -0.23
    10   1    -0.04   0.04   0.22     0.11  -0.10  -0.44    -0.16   0.11  -0.40
    11   1     0.05  -0.02   0.33     0.08   0.03   0.01    -0.23  -0.03  -0.01
    12   1    -0.19   0.03  -0.46     0.17  -0.15  -0.05    -0.08   0.21   0.07
    13   1     0.23   0.16  -0.30     0.07  -0.13  -0.08    -0.17   0.07   0.00
    14   1    -0.05   0.13  -0.19    -0.11  -0.12   0.52     0.14  -0.26   0.30
                      4                      5                      6
                      A                      A                      A
 Frequencies --    221.6284               266.1813               327.3874
 Red. masses --      1.1447                 8.9496                 1.2096
 Frc consts  --      0.0331                 0.3736                 0.0764
 IR Inten    --     25.2567                 5.4161                11.4018
 RamAct Fr= 1--      0.2592                 3.4268                 0.2315
  Dep-P Fr= 1--      0.6947                 0.2006                 0.7386
  Dep-U Fr= 1--      0.8199                 0.3342                 0.8497
 Alpha2 Fr= 1--      0.0003                 0.0465                 0.0000
 Beta2  Fr= 1--      0.0354                 0.1909                 0.0328
 AlphaG Fr= 1--      0.0019                 0.0077                 0.0001
 Gamma2 Fr= 1--     -0.1202                 0.2986                -0.1294
 Delta2 Fr= 1--     -0.1791                 0.0598                -0.0009
 Raman1 Fr= 1--       1.037                 13.707                  0.926
 ROA1   Fr= 1--     -17.274                 30.582                -12.447
 CID1   Fr= 1--     -16.662                  2.231                -13.444
 Raman2 Fr= 1--       0.425                  2.291                  0.393
 ROA2   Fr= 1--      -1.453                  6.688                 -3.098
 CID2   Fr= 1--      -3.419                  2.920                 -7.876
 Raman3 Fr= 1--       0.850                  4.581                  0.787
 ROA3   Fr= 1--     -17.274                 30.582                -12.447
 CID3   Fr= 1--     -20.323                  6.676                -15.823
 RC180  Fr= 1--       0.640                 -0.332                  0.699
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.02   0.06     0.16   0.12  -0.10     0.00  -0.01  -0.02
     2  16    -0.00   0.01  -0.04     0.36  -0.05   0.03     0.01   0.00   0.00
     3   6    -0.00  -0.00   0.03    -0.07  -0.02  -0.02    -0.01   0.02   0.05
     4   7    -0.01   0.02  -0.04    -0.30  -0.02   0.02     0.05   0.03   0.03
     5   6    -0.00  -0.00   0.01    -0.15  -0.04   0.02    -0.02  -0.00   0.03
     6   8    -0.00  -0.01  -0.03    -0.34  -0.01   0.01    -0.00  -0.01  -0.00
     7   8    -0.01  -0.01   0.01    -0.07   0.06   0.00    -0.05  -0.02  -0.05
     8   1     0.01  -0.04   0.04    -0.16   0.04  -0.04    -0.07   0.00   0.04
     9   1     0.07   0.09   0.06     0.20   0.13  -0.10     0.02  -0.09  -0.01
    10   1    -0.02   0.01   0.12     0.20   0.09  -0.05    -0.01   0.01  -0.08
    11   1    -0.02  -0.00  -0.03     0.05   0.01   0.04    -0.02  -0.02   0.18
    12   1     0.10  -0.06   0.01    -0.44   0.14   0.00    -0.42   0.12  -0.46
    13   1    -0.09   0.05  -0.02    -0.25  -0.02   0.01     0.70   0.11  -0.13
    14   1     0.40  -0.46   0.75     0.37   0.03  -0.10     0.04  -0.07   0.12
                      7                      8                      9
                      A                      A                      A
 Frequencies --    355.1031               412.6224               520.8332
 Red. masses --      3.1374                 2.3838                 6.0679
 Frc consts  --      0.2331                 0.2391                 0.9698
 IR Inten    --     21.2180                 3.2445                 0.9738
 RamAct Fr= 1--      2.5183                 0.3559                 2.4437
  Dep-P Fr= 1--      0.1803                 0.7468                 0.7467
  Dep-U Fr= 1--      0.3055                 0.8551                 0.8550
 Alpha2 Fr= 1--      0.0360                 0.0000                 0.0001
 Beta2  Fr= 1--      0.1282                 0.0507                 0.3482
 AlphaG Fr= 1--      0.0073                -0.0000                -0.0034
 Gamma2 Fr= 1--     -0.1150                -0.2584                 0.9146
 Delta2 Fr= 1--     -0.1414                -0.1346                 0.3451
 Raman1 Fr= 1--      10.073                  1.424                  9.775
 ROA1   Fr= 1--     -15.563                -29.109                 98.843
 CID1   Fr= 1--      -1.545                -20.448                 10.112
 Raman2 Fr= 1--       1.539                  0.609                  4.179
 ROA2   Fr= 1--      -1.629                 -5.124                 19.190
 CID2   Fr= 1--      -1.059                 -8.419                  4.592
 Raman3 Fr= 1--       3.078                  1.217                  8.357
 ROA3   Fr= 1--     -15.563                -29.109                 98.843
 CID3   Fr= 1--      -5.057                -23.914                 11.827
 RC180  Fr= 1--      -0.389                  0.710                  0.710
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.04  -0.01     0.05  -0.15   0.01     0.02  -0.16   0.10
     2  16    -0.07  -0.01  -0.00    -0.01  -0.01  -0.01     0.06   0.02  -0.02
     3   6     0.03  -0.03  -0.09     0.02   0.00   0.19    -0.03  -0.16  -0.06
     4   7    -0.19  -0.05   0.08    -0.14   0.08  -0.10    -0.15  -0.26   0.00
     5   6     0.07  -0.04  -0.06     0.03   0.02   0.09    -0.04   0.21  -0.06
     6   8     0.01  -0.03   0.06     0.04   0.01  -0.06     0.28   0.18  -0.01
     7   8     0.25   0.10  -0.02     0.05   0.04  -0.02    -0.19   0.13   0.03
     8   1     0.10   0.06  -0.08    -0.00  -0.08   0.19     0.06  -0.24  -0.04
     9   1    -0.08   0.11  -0.01     0.10  -0.57   0.02     0.06   0.07   0.10
    10   1    -0.06   0.02   0.07     0.01  -0.03  -0.39     0.10  -0.22   0.29
    11   1     0.51   0.00   0.10     0.09   0.02  -0.10    -0.20   0.14   0.14
    12   1    -0.60   0.24  -0.14    -0.13   0.03  -0.14    -0.45  -0.01  -0.10
    13   1     0.16  -0.10   0.00    -0.34   0.39  -0.09     0.05  -0.32  -0.04
    14   1     0.05  -0.13   0.21    -0.15   0.02  -0.05    -0.04  -0.02   0.07
                     10                     11                     12
                      A                      A                      A
 Frequencies --    596.0764               696.8288               738.9866
 Red. masses --      3.6751                 6.4385                 1.5778
 Frc consts  --      0.7693                 1.8420                 0.5077
 IR Inten    --     10.6838                10.8593                 9.0057
 RamAct Fr= 1--      1.0560                13.4388                 0.4553
  Dep-P Fr= 1--      0.2452                 0.1402                 0.6949
  Dep-U Fr= 1--      0.3938                 0.2459                 0.8200
 Alpha2 Fr= 1--      0.0127                 0.2130                 0.0004
 Beta2  Fr= 1--      0.0693                 0.5508                 0.0622
 AlphaG Fr= 1--      0.0075                 0.0484                -0.0041
 Gamma2 Fr= 1--      0.4510                -0.6066                 0.5727
 Delta2 Fr= 1--      0.2347                -0.6394                -0.0113
 Raman1 Fr= 1--       4.224                 53.755                  1.821
 ROA1   Fr= 1--      50.811                -78.691                 54.618
 CID1   Fr= 1--      12.029                 -1.464                 29.988
 Raman2 Fr= 1--       0.832                  6.609                  0.747
 ROA2   Fr= 1--       8.948                 -9.442                 13.835
 CID2   Fr= 1--      10.758                 -1.429                 18.527
 Raman3 Fr= 1--       1.663                 13.219                  1.493
 ROA3   Fr= 1--      50.811                -78.691                 54.618
 CID3   Fr= 1--      30.546                 -5.953                 36.571
 RC180  Fr= 1--      -0.212                 -0.508                  0.640
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07   0.13  -0.11     0.32   0.19  -0.15     0.07   0.10   0.04
     2  16     0.02  -0.01   0.02    -0.16  -0.04   0.05    -0.04  -0.01   0.01
     3   6    -0.21  -0.05   0.06     0.15  -0.04  -0.03    -0.01  -0.01   0.02
     4   7     0.02  -0.06  -0.01    -0.04  -0.16  -0.02     0.01  -0.03  -0.01
     5   6    -0.06  -0.03   0.24     0.19   0.09   0.26    -0.07  -0.02  -0.11
     6   8     0.14  -0.09  -0.10    -0.10   0.16  -0.07     0.03  -0.04   0.03
     7   8     0.05   0.14  -0.07    -0.04  -0.12  -0.06    -0.03   0.06   0.03
     8   1    -0.60  -0.11   0.01    -0.19  -0.12  -0.08     0.15  -0.04   0.05
     9   1    -0.04   0.23  -0.11     0.20   0.13  -0.15    -0.08  -0.42   0.04
    10   1    -0.01   0.09   0.03     0.38   0.16  -0.10     0.32   0.20  -0.42
    11   1     0.30   0.03  -0.00    -0.33   0.01   0.09     0.07   0.01   0.01
    12   1     0.29  -0.33   0.05    -0.22   0.11   0.03     0.07  -0.11  -0.01
    13   1     0.05  -0.14  -0.00    -0.12  -0.19  -0.00     0.07  -0.05  -0.02
    14   1     0.11   0.04  -0.07     0.19  -0.03  -0.01     0.59   0.08  -0.20
                     13                     14                     15
                      A                      A                      A
 Frequencies --    786.2754               838.7083               860.6221
 Red. masses --      2.8062                 1.2934                 1.7376
 Frc consts  --      1.0222                 0.5360                 0.7583
 IR Inten    --      1.0052               125.3862                65.4822
 RamAct Fr= 1--      1.8228                 1.2961                 8.8701
  Dep-P Fr= 1--      0.7182                 0.6448                 0.2063
  Dep-U Fr= 1--      0.8360                 0.7841                 0.3420
 Alpha2 Fr= 1--      0.0010                 0.0025                 0.1185
 Beta2  Fr= 1--      0.2540                 0.1694                 0.5056
 AlphaG Fr= 1--     -0.0036                 0.0165                -0.0579
 Gamma2 Fr= 1--      0.6761                -1.1756                -0.0761
 Delta2 Fr= 1--      0.5690                -0.3177                 0.0673
 Raman1 Fr= 1--       7.291                  5.184                 35.480
 ROA1   Fr= 1--      83.110               -123.028                 -5.156
 CID1   Fr= 1--      11.399                -23.730                 -0.145
 Raman2 Fr= 1--       3.048                  2.032                  6.067
 ROA2   Fr= 1--      11.673                -25.674                 -2.366
 CID2   Fr= 1--       3.830                -12.632                 -0.390
 Raman3 Fr= 1--       6.096                  4.065                 12.134
 ROA3   Fr= 1--      83.110               -123.028                 -5.156
 CID3   Fr= 1--      13.635                -30.266                 -0.425
 RC180  Fr= 1--       0.672                  0.568                 -0.316
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.22  -0.02  -0.08     0.06  -0.04   0.01    -0.08  -0.00   0.05
     2  16    -0.05  -0.02   0.02    -0.01  -0.00   0.00     0.01   0.01  -0.01
     3   6     0.06   0.01  -0.01    -0.01  -0.03  -0.03     0.11   0.05  -0.07
     4   7     0.05   0.05   0.01    -0.06   0.10  -0.02     0.08  -0.05  -0.03
     5   6    -0.14  -0.07  -0.05     0.00   0.00  -0.02    -0.03  -0.03   0.12
     6   8     0.05  -0.12   0.01     0.00   0.00   0.02     0.00  -0.05  -0.02
     7   8    -0.09   0.13   0.03    -0.00  -0.00  -0.04    -0.05   0.04  -0.04
     8   1     0.05   0.12  -0.01    -0.03  -0.05  -0.03     0.09  -0.03  -0.06
     9   1     0.38   0.32  -0.08     0.08  -0.00   0.01    -0.23  -0.12   0.04
    10   1     0.09  -0.11   0.29     0.07  -0.05   0.06    -0.08   0.05  -0.12
    11   1     0.17   0.01  -0.13     0.08   0.00   0.85     0.16  -0.03   0.54
    12   1    -0.15   0.25  -0.02     0.33  -0.18   0.16    -0.26   0.45   0.09
    13   1    -0.21   0.24   0.04     0.16  -0.18  -0.02    -0.45   0.07   0.06
    14   1    -0.46  -0.09   0.18    -0.07   0.00   0.00     0.15   0.01  -0.02
                     16                     17                     18
                      A                      A                      A
 Frequencies --    887.7760               957.1437              1053.2165
 Red. masses --      2.3326                 1.4011                 2.0106
 Frc consts  --      1.0832                 0.7563                 1.3141
 IR Inten    --     41.7592                46.4077                28.7162
 RamAct Fr= 1--      6.2037                 3.1878                 1.2598
  Dep-P Fr= 1--      0.0964                 0.4026                 0.3366
  Dep-U Fr= 1--      0.1758                 0.5740                 0.5036
 Alpha2 Fr= 1--      0.1096                 0.0234                 0.0115
 Beta2  Fr= 1--      0.1817                 0.3050                 0.1057
 AlphaG Fr= 1--      0.0813                 0.0636                -0.0193
 Gamma2 Fr= 1--     -0.4896                -0.6489                 0.7091
 Delta2 Fr= 1--     -0.1057                 0.2150                 0.0903
 Raman1 Fr= 1--      24.815                 12.751                  5.039
 ROA1   Fr= 1--     -50.388                -55.411                 70.965
 CID1   Fr= 1--      -2.031                 -4.346                 14.083
 Raman2 Fr= 1--       2.181                  3.660                  1.269
 ROA2   Fr= 1--     -10.905                -17.293                 16.296
 CID2   Fr= 1--      -5.000                 -4.725                 12.843
 Raman3 Fr= 1--       4.362                  7.319                  2.538
 ROA3   Fr= 1--     -50.388                -55.411                 70.965
 CID3   Fr= 1--     -11.552                 -7.570                 27.963
 RC180  Fr= 1--      -0.648                  0.148                  0.007
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03   0.10  -0.09     0.02  -0.11  -0.03    -0.09  -0.04  -0.13
     2  16     0.01  -0.01   0.00    -0.02   0.01   0.02    -0.01   0.02   0.02
     3   6    -0.06   0.02   0.17    -0.09  -0.03  -0.01     0.19  -0.02   0.08
     4   7     0.06  -0.15  -0.03     0.05   0.04   0.02    -0.07  -0.02   0.00
     5   6     0.01   0.02  -0.16     0.00   0.02  -0.03     0.04  -0.03   0.01
     6   8    -0.00   0.05   0.04     0.00   0.03   0.00    -0.00  -0.04  -0.00
     7   8     0.04  -0.04  -0.00     0.04  -0.03  -0.01    -0.06   0.06   0.01
     8   1    -0.02   0.09   0.17    -0.26   0.12  -0.04     0.31   0.21   0.08
     9   1     0.18   0.12  -0.07    -0.05   0.19  -0.04    -0.03   0.34  -0.14
    10   1    -0.19   0.11  -0.04     0.33  -0.24   0.26    -0.25  -0.11   0.17
    11   1     0.05  -0.02   0.57     0.02  -0.02   0.08    -0.05   0.05   0.05
    12   1    -0.11  -0.12  -0.17    -0.14   0.16  -0.07     0.17  -0.39  -0.08
    13   1    -0.39   0.36  -0.01    -0.26   0.31   0.04     0.15   0.19  -0.06
    14   1    -0.27  -0.04   0.09     0.59   0.10  -0.19     0.48   0.10  -0.18
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1129.3687              1143.3226              1208.9876
 Red. masses --      2.6574                 1.3129                 2.2483
 Frc consts  --      1.9970                 1.0112                 1.9362
 IR Inten    --      5.0325                24.7985                18.7424
 RamAct Fr= 1--      1.3398                 3.9775                 3.6246
  Dep-P Fr= 1--      0.7325                 0.7426                 0.3149
  Dep-U Fr= 1--      0.8456                 0.8523                 0.4790
 Alpha2 Fr= 1--      0.0004                 0.0005                 0.0355
 Beta2  Fr= 1--      0.1888                 0.5650                 0.2894
 AlphaG Fr= 1--      0.0008                -0.0014                 0.0051
 Gamma2 Fr= 1--      0.6281                 1.0531                -0.3066
 Delta2 Fr= 1--     -0.1951                 0.8836                 0.0254
 Raman1 Fr= 1--       5.359                 15.910                 14.499
 ROA1   Fr= 1--      54.057                129.371                -28.624
 CID1   Fr= 1--      10.087                  8.131                 -1.974
 Raman2 Fr= 1--       2.266                  6.780                  3.472
 ROA2   Fr= 1--      16.636                 18.206                 -7.563
 CID2   Fr= 1--       7.342                  2.685                 -2.178
 Raman3 Fr= 1--       4.532                 13.560                  6.945
 ROA3   Fr= 1--      54.057                129.371                -28.624
 CID3   Fr= 1--      11.929                  9.541                 -4.122
 RC180  Fr= 1--       0.691                  0.705                 -0.042
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.09   0.10     0.00  -0.06  -0.03    -0.01  -0.00  -0.00
     2  16    -0.00   0.00  -0.00    -0.01   0.01   0.02     0.00   0.00  -0.00
     3   6    -0.06   0.28  -0.05    -0.02   0.11   0.04    -0.03   0.00   0.06
     4   7    -0.03  -0.14  -0.03     0.01  -0.03  -0.05     0.01   0.02  -0.02
     5   6     0.06  -0.03   0.03    -0.05   0.01  -0.01     0.24  -0.08  -0.09
     6   8    -0.02  -0.05  -0.00     0.00   0.00   0.00    -0.03  -0.08   0.02
     7   8    -0.00   0.04  -0.01     0.03  -0.02  -0.00    -0.06   0.12   0.02
     8   1    -0.18   0.73  -0.09     0.03  -0.22   0.06    -0.49  -0.34   0.00
     9   1    -0.10  -0.06   0.09     0.58   0.01   0.02    -0.09  -0.00  -0.01
    10   1     0.05  -0.08   0.07    -0.39  -0.03   0.04    -0.05   0.00   0.01
    11   1    -0.08   0.06   0.05     0.07  -0.04  -0.04    -0.53   0.30   0.07
    12   1     0.08  -0.43  -0.17    -0.05   0.26   0.15    -0.12   0.28   0.08
    13   1     0.06   0.03  -0.08     0.07  -0.46  -0.01    -0.03  -0.23   0.02
    14   1    -0.01   0.01  -0.01     0.31   0.07  -0.12     0.02   0.00  -0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1236.3112              1279.3123              1329.0466
 Red. masses --      1.4469                 1.3165                 1.3276
 Frc consts  --      1.3030                 1.2695                 1.3816
 IR Inten    --      5.9660                 0.4208                 5.7586
 RamAct Fr= 1--      3.9717                 1.6849                 3.5971
  Dep-P Fr= 1--      0.3848                 0.7199                 0.5204
  Dep-U Fr= 1--      0.5557                 0.8371                 0.6846
 Alpha2 Fr= 1--      0.0310                 0.0009                 0.0161
 Beta2  Fr= 1--      0.3679                 0.2351                 0.4104
 AlphaG Fr= 1--      0.0473                -0.0055                -0.0297
 Gamma2 Fr= 1--      0.0857                -1.8788                 0.0716
 Delta2 Fr= 1--     -0.7972                -0.0796                 0.0554
 Raman1 Fr= 1--      15.887                  6.740                 14.388
 ROA1   Fr= 1--     -17.285               -182.915                  8.644
 CID1   Fr= 1--      -1.088                -27.140                  0.601
 Raman2 Fr= 1--       4.414                  2.821                  4.925
 ROA2   Fr= 1--       8.434                -44.455                  1.274
 CID2   Fr= 1--       1.911                -15.759                  0.259
 Raman3 Fr= 1--       8.828                  5.642                  9.850
 ROA3   Fr= 1--     -17.285               -182.915                  8.644
 CID3   Fr= 1--      -1.958                -32.420                  0.878
 RC180  Fr= 1--       0.111                  0.674                  0.369
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.01   0.00    -0.09  -0.00  -0.04     0.10  -0.02  -0.04
     2  16     0.00  -0.00   0.01     0.00  -0.01  -0.01     0.00   0.00  -0.00
     3   6    -0.11  -0.02  -0.09     0.03   0.08   0.08    -0.11   0.02   0.04
     4   7     0.02   0.00   0.03    -0.01  -0.02  -0.05     0.01   0.00  -0.02
     5   6     0.09  -0.02   0.05    -0.02  -0.00   0.00     0.00   0.01   0.03
     6   8    -0.01  -0.02  -0.01    -0.00  -0.01   0.00    -0.00  -0.01  -0.00
     7   8    -0.01   0.03  -0.01     0.01  -0.00   0.00     0.02   0.00  -0.01
     8   1     0.62  -0.01   0.02     0.18  -0.02   0.12     0.64  -0.11   0.16
     9   1     0.63  -0.08   0.05    -0.04   0.12  -0.04    -0.61   0.10  -0.10
    10   1     0.17   0.00  -0.06     0.85  -0.15   0.11    -0.23  -0.03   0.11
    11   1    -0.22   0.12   0.06     0.00  -0.00  -0.01    -0.14   0.07   0.03
    12   1    -0.03  -0.10  -0.11    -0.01   0.15   0.10    -0.04   0.11   0.03
    13   1    -0.09   0.21   0.02     0.08  -0.29  -0.03    -0.01  -0.15   0.01
    14   1    -0.00   0.00  -0.00    -0.16  -0.04   0.06     0.03   0.00  -0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1400.4381              1404.0352              1468.2333
 Red. masses --      1.2947                 1.6000                 1.0889
 Frc consts  --      1.4960                 1.8584                 1.3830
 IR Inten    --     95.4773               361.7859                 6.2233
 RamAct Fr= 1--      4.8145                 3.8439                 4.1889
  Dep-P Fr= 1--      0.7370                 0.1346                 0.7217
  Dep-U Fr= 1--      0.8486                 0.2373                 0.8384
 Alpha2 Fr= 1--      0.0011                 0.0618                 0.0020
 Beta2  Fr= 1--      0.6809                 0.1520                 0.5853
 AlphaG Fr= 1--      0.0003                -0.0769                 0.0026
 Gamma2 Fr= 1--      1.3556                -0.0572                 0.2662
 Delta2 Fr= 1--     -0.9452                -0.0178                -0.6464
 Raman1 Fr= 1--      19.258                 15.376                 16.756
 ROA1   Fr= 1--      99.893                 -6.063                  4.871
 CID1   Fr= 1--       5.187                 -0.394                  0.291
 Raman2 Fr= 1--       8.171                  1.824                  7.024
 ROA2   Fr= 1--      40.097                 -1.230                 11.560
 CID2   Fr= 1--       4.907                 -0.674                  1.646
 Raman3 Fr= 1--      16.343                  3.649                 14.047
 ROA3   Fr= 1--      99.893                 -6.063                  4.871
 CID3   Fr= 1--       6.112                 -1.662                  0.347
 RC180  Fr= 1--       0.697                 -0.525                  0.677
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.03   0.01    -0.00   0.01  -0.00    -0.01   0.06  -0.05
     2  16     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     3   6     0.01  -0.11   0.03    -0.06  -0.06   0.03     0.02   0.02  -0.01
     4   7     0.01   0.01  -0.05     0.02   0.02  -0.04    -0.00  -0.00   0.01
     5   6    -0.05   0.02   0.01     0.14  -0.05  -0.01    -0.01   0.00  -0.00
     6   8     0.01  -0.02  -0.00    -0.01   0.05  -0.00     0.00  -0.00  -0.00
     7   8     0.05   0.00  -0.01    -0.11   0.01   0.01     0.00  -0.00  -0.00
     8   1    -0.01   0.76  -0.01     0.10   0.46   0.04    -0.02  -0.10  -0.01
     9   1     0.09  -0.13   0.02     0.02  -0.10   0.01    -0.02  -0.69  -0.01
    10   1    -0.08   0.02   0.04    -0.05  -0.00   0.07    -0.04  -0.17   0.69
    11   1    -0.44   0.22   0.05     0.70  -0.35  -0.10    -0.01   0.01   0.00
    12   1    -0.05   0.26   0.12    -0.02   0.16   0.06     0.01  -0.06  -0.03
    13   1     0.05  -0.20  -0.03     0.02  -0.24  -0.00    -0.02   0.04   0.00
    14   1     0.01  -0.00   0.00     0.00   0.00  -0.00     0.00   0.01  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1660.9807              1837.5331              2668.7949
 Red. masses --      1.0918                 9.9012                 1.0385
 Frc consts  --      1.7748                19.6974                 4.3579
 IR Inten    --     28.2652               302.8040                 5.5651
 RamAct Fr= 1--      2.6261                13.3180               105.5728
  Dep-P Fr= 1--      0.7025                 0.3315                 0.1903
  Dep-U Fr= 1--      0.8253                 0.4980                 0.3197
 Alpha2 Fr= 1--      0.0022                 0.1240                 1.4710
 Beta2  Fr= 1--      0.3612                 1.1053                 5.6255
 AlphaG Fr= 1--      0.0039                 0.1402                -1.1410
 Gamma2 Fr= 1--      0.0181                 0.3892                -4.3650
 Delta2 Fr= 1--      0.0012                 0.7384                 0.0177
 Raman1 Fr= 1--      10.504                 53.272                422.291
 ROA1   Fr= 1--       1.777                 60.994               -418.475
 CID1   Fr= 1--       0.169                  1.145                 -0.991
 Raman2 Fr= 1--       4.335                 13.264                 67.506
 ROA2   Fr= 1--       0.425                  3.434               -104.901
 CID2   Fr= 1--       0.098                  0.259                 -1.554
 Raman3 Fr= 1--       8.669                 26.528                135.012
 ROA3   Fr= 1--       1.777                 60.994               -418.475
 CID3   Fr= 1--       0.205                  2.299                 -3.100
 RC180  Fr= 1--       0.651                 -0.004                 -0.361
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.00   0.01  -0.00    -0.00   0.00   0.00
     2  16     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.03  -0.02
     3   6    -0.03   0.01  -0.01    -0.01  -0.03   0.01     0.00  -0.00   0.00
     4   7    -0.03  -0.07  -0.02    -0.00  -0.01   0.00     0.00   0.00   0.00
     5   6     0.01  -0.00  -0.00     0.14   0.71  -0.03     0.00  -0.00  -0.00
     6   8    -0.00   0.00   0.00    -0.09  -0.44   0.02    -0.00   0.00   0.00
     7   8    -0.00   0.00   0.00    -0.04  -0.06   0.01    -0.00   0.00   0.00
     8   1     0.02  -0.04  -0.00    -0.01   0.02  -0.00    -0.00  -0.00   0.00
     9   1     0.00  -0.02  -0.00     0.03  -0.00  -0.01    -0.00   0.00  -0.01
    10   1    -0.01  -0.00   0.01     0.05   0.01   0.00    -0.00  -0.02  -0.00
    11   1     0.02  -0.01  -0.02     0.47  -0.18  -0.07    -0.00   0.00  -0.00
    12   1     0.18   0.34   0.58     0.01  -0.03   0.00    -0.00   0.00   0.00
    13   1     0.40   0.56  -0.17    -0.01   0.01   0.00    -0.00  -0.00   0.00
    14   1    -0.00   0.00  -0.00    -0.02   0.00   0.00     0.05   0.87   0.50
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3048.2506              3064.9254              3130.0591
 Red. masses --      1.0798                 1.0684                 1.0992
 Frc consts  --      5.9113                 5.9131                 6.3450
 IR Inten    --      3.8345                10.1433                 2.0962
 RamAct Fr= 1--    124.0951                30.4056                43.6707
  Dep-P Fr= 1--      0.1244                 0.0562                 0.4399
  Dep-U Fr= 1--      0.2213                 0.1064                 0.6110
 Alpha2 Fr= 1--      2.0457                 0.5918                 0.2787
 Beta2  Fr= 1--      4.5773                 0.5394                 4.4472
 AlphaG Fr= 1--     -1.1034                -0.0430                -0.1828
 Gamma2 Fr= 1--      3.6519                -1.5360                -3.1970
 Delta2 Fr= 1--      3.4311                -3.1899                -2.5515
 Raman1 Fr= 1--     496.380                121.622                174.683
 ROA1   Fr= 1--     460.372               -249.536               -388.555
 CID1   Fr= 1--       0.927                 -2.052                 -2.224
 Raman2 Fr= 1--      54.927                  6.473                 53.366
 ROA2   Fr= 1--      60.196                -11.345                -56.316
 CID2   Fr= 1--       1.096                 -1.753                 -1.055
 Raman3 Fr= 1--     109.854                 12.945                106.733
 ROA3   Fr= 1--     460.372               -249.536               -388.555
 CID3   Fr= 1--       4.191                -19.277                 -3.640
 RC180  Fr= 1--      -0.557                 -0.787                  0.222
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.01   0.03     0.01   0.03  -0.06    -0.01  -0.07  -0.05
     2  16    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     3   6     0.01  -0.00  -0.07     0.01  -0.00  -0.04     0.00  -0.00  -0.01
     4   7     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     5   6     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     7   8    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     8   1    -0.13   0.04   0.88    -0.06   0.02   0.43    -0.01   0.00   0.07
     9   1     0.04  -0.02  -0.43    -0.06   0.04   0.80    -0.03   0.00   0.38
    10   1     0.01   0.11   0.04    -0.04  -0.36  -0.12     0.11   0.87   0.25
    11   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    12   1     0.01  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    13   1    -0.00  -0.00  -0.02    -0.00   0.01  -0.01    -0.00   0.00  -0.00
    14   1     0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.01   0.02   0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3476.7495              3494.3801              3582.3460
 Red. masses --      1.0624                 1.0532                 1.0918
 Frc consts  --      7.5662                 7.5773                 8.2554
 IR Inten    --    208.7248                15.7905                 9.4150
 RamAct Fr= 1--     98.9775                43.1309                39.8670
  Dep-P Fr= 1--      0.0477                 0.1297                 0.5256
  Dep-U Fr= 1--      0.0911                 0.2296                 0.6891
 Alpha2 Fr= 1--      1.9658                 0.7017                 0.1737
 Beta2  Fr= 1--      1.5025                 1.6508                 4.5785
 AlphaG Fr= 1--      0.2276                 0.0498                -0.0347
 Gamma2 Fr= 1--      1.6570                -2.7672                 0.8127
 Delta2 Fr= 1--      1.7723                -1.8488                 0.1919
 Raman1 Fr= 1--     395.910                172.524                159.468
 ROA1   Fr= 1--     215.787               -324.813                 84.158
 CID1   Fr= 1--       0.545                 -1.883                  0.528
 Raman2 Fr= 1--      18.030                 19.809                 54.942
 ROA2   Fr= 1--      25.590                -51.622                 17.969
 CID2   Fr= 1--       1.419                 -2.606                  0.327
 Raman3 Fr= 1--      36.061                 39.618                109.884
 ROA3   Fr= 1--     215.787               -324.813                 84.158
 CID3   Fr= 1--       5.984                 -8.199                  0.766
 RC180  Fr= 1--      -0.818                 -0.541                  0.378
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     2  16    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     3   6    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     4   7    -0.01  -0.01  -0.01    -0.03  -0.03  -0.04    -0.03  -0.03   0.07
     5   6     0.00  -0.01  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     6   8    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     7   8    -0.02  -0.05   0.00     0.01   0.02  -0.00     0.00   0.00  -0.00
     8   1    -0.00  -0.00   0.00    -0.00   0.00   0.01     0.00  -0.00  -0.01
     9   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    10   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    11   1     0.36   0.86  -0.04    -0.14  -0.32   0.01    -0.01  -0.03   0.00
    12   1     0.13   0.11  -0.12     0.28   0.24  -0.27     0.57   0.45  -0.47
    13   1     0.05   0.04   0.28     0.15   0.10   0.79    -0.12  -0.07  -0.47
    14   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   401.395371542.154011879.83941
           X            0.99998  -0.00339   0.00585
           Y            0.00338   0.99999   0.00169
           Z           -0.00585  -0.00167   0.99998
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21578     0.05616     0.04608
 Rotational constants (GHZ):           4.49617     1.17027     0.96005
 Zero-point vibrational energy     283667.1 (Joules/Mol)
                                   67.79806 (Kcal/Mol)
 Warning -- explicit consideration of  10 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    101.65   134.27   257.54   318.87   382.98
          (Kelvin)            471.04   510.91   593.67   749.36   857.62
                             1002.58  1063.24  1131.27  1206.71  1238.24
                             1277.31  1377.12  1515.34  1624.91  1644.99
                             1739.46  1778.78  1840.65  1912.20  2014.92
                             2020.09  2112.46  2389.78  2643.80  3839.80
                             4385.75  4409.74  4503.46  5002.27  5027.63
                             5154.20
 
 Zero-point correction=                           0.108043 (Hartree/Particle)
 Thermal correction to Energy=                    0.116088
 Thermal correction to Enthalpy=                  0.117032
 Thermal correction to Gibbs Free Energy=         0.074926
 Sum of electronic and zero-point Energies=           -722.017911
 Sum of electronic and thermal Energies=              -722.009867
 Sum of electronic and thermal Enthalpies=            -722.008922
 Sum of electronic and thermal Free Energies=         -722.051029
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.846             28.378             88.620
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.544
 Vibrational             71.069             22.417             19.789
 Vibration     1          0.598              1.968              4.135
 Vibration     2          0.602              1.954              3.589
 Vibration     3          0.629              1.868              2.339
 Vibration     4          0.648              1.808              1.946
 Vibration     5          0.672              1.735              1.621
 Vibration     6          0.711              1.621              1.273
 Vibration     7          0.731              1.565              1.143
 Vibration     8          0.776              1.443              0.917
 Vibration     9          0.876              1.204              0.608
 Vibration    10          0.954              1.040              0.456
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.343990D-34        -34.463454        -79.355035
 Total V=0       0.170952D+16         15.232873         35.074987
 Vib (Bot)       0.170236D-47        -47.768948       -109.992068
 Vib (Bot)    1  0.291886D+01          0.465214          1.071195
 Vib (Bot)    2  0.220192D+01          0.342801          0.789329
 Vib (Bot)    3  0.112248D+01          0.050177          0.115538
 Vib (Bot)    4  0.891890D+00         -0.049689         -0.114413
 Vib (Bot)    5  0.727456D+00         -0.138193         -0.318201
 Vib (Bot)    6  0.571632D+00         -0.242883         -0.559259
 Vib (Bot)    7  0.517836D+00         -0.285808         -0.658096
 Vib (Bot)    8  0.427932D+00         -0.368626         -0.848792
 Vib (Bot)    9  0.309677D+00         -0.509091         -1.172225
 Vib (Bot)   10  0.251514D+00         -0.599437         -1.380256
 Vib (V=0)       0.846017D+02          1.927379          4.437954
 Vib (V=0)    1  0.346138D+01          0.539249          1.241667
 Vib (V=0)    2  0.275797D+01          0.440590          1.014496
 Vib (V=0)    3  0.172880D+01          0.237745          0.547429
 Vib (V=0)    4  0.152248D+01          0.182552          0.420341
 Vib (V=0)    5  0.138272D+01          0.140734          0.324052
 Vib (V=0)    6  0.125945D+01          0.100181          0.230675
 Vib (V=0)    7  0.121983D+01          0.086299          0.198711
 Vib (V=0)    8  0.115812D+01          0.063755          0.146800
 Vib (V=0)    9  0.108813D+01          0.036682          0.084463
 Vib (V=0)   10  0.105970D+01          0.025181          0.057982
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.386150D+06          5.586756         12.863981
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  33            333             2                            1      1     1 11 1 1 1111  1                                     
     5  44            100             6                            8      6     4 44 3 2 2211  0   9 888 77 6  5  5   4 33 2 21      
     8  97            364             6                            3      6     6 00 2 7 3042  5   5 863 83 9  9  2   1 52 6 27  97  
     2  47            058             9                            8      1     8 40 9 9 6939  3   7 819 69 7  6  1   3 57 6 29  31  
 
     X  XX            XXX             X                            X      X     X XX X X XXXX  X   X XXX XX X  X  X   X XX X XX  XX  
         X                                                         X      X       XX           X   X XXX                             
         X                                                         X              XX               X  XX                             
         X                                                         X              XX                  XX                             
         X                                                         X              XX                   X                             
         X                                                         X              X                    X                             
         X                                                         X              X                    X                             
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
         X                                                         X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000022119   -0.000000087    0.000005362
      2       16           0.000006556   -0.000001410   -0.000005605
      3        6          -0.000001517    0.000008395    0.000001420
      4        7          -0.000007511   -0.000003858   -0.000002947
      5        6           0.000011171    0.000017334    0.000002439
      6        8          -0.000005836   -0.000007661   -0.000000824
      7        8          -0.000000911   -0.000000662    0.000000780
      8        1           0.000002483   -0.000003618   -0.000000152
      9        1           0.000003703   -0.000001408   -0.000001393
     10        1           0.000006300   -0.000003366   -0.000000969
     11        1           0.000003689   -0.000005958   -0.000001285
     12        1           0.000004240    0.000001062    0.000000317
     13        1           0.000002594    0.000002197    0.000001761
     14        1          -0.000002842   -0.000000960    0.000001097
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022119 RMS     0.000005895
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.896718D+02  0.741632D+00 -0.577559D+00
      2   0.741632D+00  0.763315D+02 -0.617897D+00
      3  -0.577559D+00 -0.617897D+00  0.601085D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.218595D+01 -0.316552D+01 -0.214155D+01
      2   0.282751D+01 -0.108630D+01  0.323100D+02
      3  -0.178527D+01 -0.134109D+02  0.319421D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.847409D+02 -0.320573D+01 -0.521307D+00
      2  -0.511666D+02  0.454072D+01  0.922321D+00
      3  -0.335744D+02 -0.133499D+01 -0.401014D+00
      4   0.553728D+01  0.139608D+02 -0.177995D+01
      5   0.433308D+01 -0.354164D+01  0.612982D+02
      6   0.445784D+00  0.481256D+01  0.100809D+02
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.817008D+01 -0.257913D+01  0.172056D+01 -0.370725D+01  0.104994D+01
      2  -0.257913D+01  0.282707D+00  0.497335D+00  0.104994D+01  0.319915D+01
      3   0.172056D+01  0.497335D+00 -0.781357D+00 -0.497827D-01  0.113630D+01
                 6             7             8             9            10 
      1  -0.497827D-01  0.355117D+01 -0.347668D+00  0.151284D+01  0.162254D+02
      2   0.113630D+01 -0.347668D+00  0.124432D+01  0.776109D+00  0.465792D+00
      3  -0.259422D+00  0.151284D+01  0.776109D+00 -0.579328D+01 -0.221529D+01
                11            12            13            14            15 
      1   0.465792D+00 -0.221529D+01 -0.204890D+00  0.227139D+01 -0.197673D+00
      2   0.100901D+01 -0.637775D+00  0.227139D+01 -0.527953D+01 -0.340615D+01
      3  -0.637775D+00  0.260973D+01 -0.197673D+00 -0.340615D+01 -0.233880D+01
                16            17            18            19            20 
      1  -0.393770D+01 -0.686533D-01  0.370368D+01  0.305665D+01  0.250931D+01
      2  -0.686533D-01 -0.365923D+01 -0.161725D+01  0.250931D+01 -0.783639D+00
      3   0.370368D+01 -0.161725D+01 -0.175235D+01 -0.114519D+00  0.467097D+00
                21            22            23            24            25 
      1  -0.114519D+00  0.483344D+01  0.133855D+00 -0.100754D+00 -0.176015D+01
      2   0.467097D+00  0.133855D+00 -0.214012D+01 -0.691286D+00  0.104849D+01
      3  -0.675593D+00 -0.100754D+00 -0.691286D+00  0.770173D+00 -0.719084D+00
                26            27            28            29            30 
      1   0.104849D+01 -0.719084D+00 -0.206238D+01 -0.132294D+01  0.975136D+00
      2  -0.780356D+00  0.159856D+00 -0.132294D+01 -0.251308D+01  0.996320D-01
      3   0.159856D+00  0.553510D+01  0.975136D+00  0.996320D-01 -0.143241D+01
                31            32            33            34            35 
      1  -0.167501D+01 -0.227574D+01  0.409370D+00  0.154246D+01  0.162275D+00
      2  -0.227574D+01  0.372280D+01  0.553442D+00  0.162275D+00  0.406724D+00
      3   0.409370D+00  0.553442D+00 -0.102993D+01 -0.150559D+01 -0.111950D+01
                36            37            38            39            40 
      1  -0.150559D+01 -0.367426D+01 -0.214797D+01 -0.261443D+00 -0.163660D+01
      2  -0.111950D+01 -0.214797D+01  0.127462D+01  0.224799D-01  0.244152D+01
      3  -0.369429D+01 -0.261443D+00  0.224799D-01 -0.355853D+00 -0.153961D+00
                41            42            43            44            45 
      1   0.244152D+01 -0.153961D+00  0.219995D+00 -0.205344D+00 -0.239652D+00
      2   0.643456D+01 -0.613738D-01 -0.205344D+00  0.436105D+00  0.325260D+00
      3  -0.613738D-01  0.499483D+00 -0.239652D+00  0.325260D+00 -0.281457D+00
                46            47            48            49            50 
      1  -0.189324D+01 -0.311361D+01  0.856928D-01 -0.432386D+01 -0.301217D+01
      2  -0.311361D+01 -0.256853D+01 -0.135845D+00 -0.301217D+01 -0.131830D+02
      3   0.856928D-01 -0.135845D+00 -0.250362D+00  0.150510D-01  0.529147D-01
                51            52            53            54            55 
      1   0.150510D-01 -0.621055D-01  0.569586D-01 -0.106098D+01 -0.864519D+01
      2   0.529147D-01  0.569586D-01  0.198558D+00 -0.310034D+01  0.181777D+01
      3  -0.246656D+01 -0.106098D+01 -0.310034D+01  0.239997D+00  0.241934D+00
                56            57            58            59            60 
      1   0.181777D+01  0.241934D+00 -0.152540D+01 -0.374827D+01 -0.998729D-01
      2  -0.243767D+01 -0.222755D+00 -0.374827D+01 -0.126087D+01  0.176813D+00
      3  -0.222755D+00 -0.901834D+00 -0.998729D-01  0.176813D+00  0.456394D+00
                61            62            63            64            65 
      1   0.116639D+01  0.106483D-01 -0.184420D+01  0.420959D+00 -0.521853D+00
      2   0.106483D-01  0.768934D-01  0.111979D+01 -0.521853D+00  0.319258D+00
      3  -0.184420D+01  0.111979D+01  0.423305D+00 -0.908715D+00 -0.487327D-01
                66            67            68            69            70 
      1  -0.908715D+00 -0.114542D+01  0.101454D+00  0.808652D-01 -0.191809D+01
      2  -0.487327D-01  0.101454D+00  0.468291D+00 -0.947020D+00 -0.189089D+00
      3   0.820232D+00  0.808652D-01 -0.947020D+00 -0.277155D+00  0.183217D+00
                71            72            73            74            75 
      1  -0.189089D+00  0.183217D+00  0.472470D-01  0.137957D+00  0.931446D+00
      2  -0.136914D+01  0.633458D-02  0.137957D+00 -0.885620D-01 -0.223936D-01
      3   0.633458D-02 -0.715277D+01  0.931446D+00 -0.223936D-01 -0.532618D+00
                76            77            78            79            80 
      1   0.944139D+00 -0.291567D+00 -0.112649D+00  0.274526D+01  0.192432D+00
      2  -0.291567D+00 -0.635833D+00  0.844768D+00  0.192432D+00  0.119396D+01
      3  -0.112649D+00  0.844768D+00  0.197208D+00 -0.158410D+01 -0.122809D+01
                81            82            83            84            85 
      1  -0.158410D+01 -0.190463D+00 -0.644953D+00 -0.580341D+00 -0.189312D+01
      2  -0.122809D+01 -0.644953D+00 -0.195856D-01 -0.295138D-01 -0.683186D+00
      3   0.736016D+01 -0.580341D+00 -0.295138D-01 -0.546553D-01 -0.127321D+00
                86            87            88            89            90 
      1  -0.683186D+00 -0.127321D+00 -0.169392D+01 -0.235522D+00 -0.281242D+00
      2  -0.736515D+01 -0.608615D+00 -0.235522D+00 -0.134719D+01 -0.111675D+01
      3  -0.608615D+00 -0.104787D+01 -0.281242D+00 -0.111675D+01 -0.158664D+00
                91            92            93            94            95 
      1   0.194044D+01  0.193751D+01 -0.593966D-01  0.488244D+01  0.624438D-01
      2   0.193751D+01  0.692022D+00  0.117782D+00  0.624438D-01  0.485266D+01
      3  -0.593966D-01  0.117782D+00 -0.364986D+00  0.237163D-01  0.263008D-01
                96            97            98            99           100 
      1   0.237163D-01 -0.295084D+00 -0.551553D-01 -0.640116D+00  0.245302D+01
      2   0.263008D-01 -0.551553D-01 -0.155461D+00  0.550919D+00  0.174324D+01
      3   0.872173D+00 -0.640116D+00  0.550919D+00 -0.467557D-01 -0.891532D+00
               101           102           103           104           105 
      1   0.174324D+01 -0.891532D+00  0.245749D+01  0.198680D+01 -0.675531D+00
      2   0.309771D+01 -0.821077D+00  0.198680D+01  0.344622D+01 -0.896825D+00
      3  -0.821077D+00  0.103392D+01 -0.675531D+00 -0.896825D+00  0.114497D+01
               106           107           108           109           110 
      1  -0.220587D+01 -0.926801D+00  0.932735D+00 -0.230852D+00  0.536526D+00
      2  -0.926801D+00 -0.198393D+01  0.138007D+01  0.536526D+00  0.428255D+00
      3   0.932735D+00  0.138007D+01 -0.144873D+01  0.466031D+00  0.547420D+00
               111           112           113           114           115 
      1   0.466031D+00  0.563371D+00  0.228375D+00  0.347222D+00  0.154244D+01
      2   0.547420D+00  0.228375D+00  0.127005D+01  0.848677D+00  0.199497D+00
      3   0.577340D+00  0.347222D+00  0.848677D+00  0.940185D+00  0.913101D+00
               116           117           118           119           120 
      1   0.199497D+00  0.913101D+00  0.722746D+00  0.118234D+01  0.610436D+00
      2   0.230713D+01  0.201647D+01  0.118234D+01  0.130749D+01  0.166345D+00
      3   0.201647D+01  0.569211D+01  0.610436D+00  0.166345D+00  0.308443D+00
               121           122           123           124           125 
      1   0.243067D+01  0.173515D+01  0.641320D+00  0.110521D+01  0.357927D+00
      2   0.173515D+01  0.647079D+01  0.297206D+01  0.357927D+00  0.343161D+01
      3   0.641320D+00  0.297206D+01  0.253915D+01  0.629400D+00  0.184713D+01
               126 
      1   0.629400D+00
      2   0.184713D+01
      3   0.107764D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.166239D+01 -0.154665D+01  0.825869D+00 -0.753225D+00  0.551716D+01
      2   0.458164D+01  0.155844D+01 -0.217964D+01 -0.675388D-02  0.980842D+00
      3   0.528039D+01  0.246049D+01 -0.277042D+01  0.116908D+02 -0.364449D+01
                 6             7             8             9            10 
      1  -0.226387D+01  0.270322D+01  0.316009D+01 -0.449455D+01 -0.110664D+00
      2  -0.170721D+01 -0.101055D+02 -0.212277D+00 -0.237021D+01 -0.934903D+01
      3  -0.205814D+01 -0.197334D+01 -0.816702D+00 -0.146134D+01 -0.926703D+01
                11            12            13            14            15 
      1   0.200349D+01  0.102432D+01  0.213225D+01 -0.109894D+01 -0.579147D+01
      2  -0.182037D+01  0.124304D+02  0.277947D+00 -0.102308D+02 -0.791303D+01
      3  -0.819957D+01  0.254322D+01  0.889105D+01  0.165823D+02  0.102757D+02
                16            17            18            19            20 
      1   0.329522D+01  0.964852D+01  0.525437D+00 -0.219076D+01  0.726834D+00
      2  -0.550584D+01 -0.490211D+01 -0.369811D+01  0.313177D+01 -0.103282D+01
      3  -0.174407D+01  0.110015D+02  0.268930D+01  0.488388D+01 -0.672165D+01
                21            22            23            24            25 
      1  -0.899404D+00  0.102079D+01  0.784118D-01 -0.338723D+00 -0.224806D+01
      2   0.346090D+01  0.123455D+01 -0.254581D+01  0.344108D+01 -0.231620D+01
      3   0.517173D+00 -0.263858D+01 -0.279864D+01  0.380694D+00  0.129272D+01
                26            27            28            29            30 
      1   0.398154D+01 -0.442029D-01 -0.284336D+01 -0.883773D+00  0.455265D+01
      2   0.315222D+00 -0.437131D+01 -0.165369D+01  0.192998D+01  0.522527D+01
      3   0.147945D+01 -0.997297D-01 -0.666575D+01 -0.106457D+02  0.136631D+01
                31            32            33            34            35 
      1  -0.235847D+01 -0.305501D+01 -0.224214D+01  0.436817D+01  0.669869D+01
      2   0.137880D+00  0.109730D+01 -0.122455D+01 -0.189271D+01 -0.279865D+00
      3   0.638733D+00  0.111999D+00  0.903457D+00  0.461010D+01  0.210400D+00
                36            37            38            39            40 
      1   0.769847D+01  0.125985D+01  0.727264D+00  0.153940D+00  0.172992D+01
      2   0.320818D+01 -0.372611D+01  0.174308D+00 -0.662427D+01 -0.118821D+01
      3  -0.439093D+01 -0.666672D+01  0.147692D+01 -0.242391D+00  0.124510D+01
                41            42            43            44            45 
      1   0.333955D+00  0.946210D+01  0.357270D+00  0.944986D+01 -0.375582D+00
      2   0.167315D+01 -0.261061D+01 -0.180077D+02 -0.217960D+01  0.340987D+01
      3   0.123772D+02 -0.135161D+01  0.320774D+01 -0.172840D+01  0.137867D+01
                46            47            48            49            50 
      1   0.142582D+00  0.540435D-01 -0.274369D+01 -0.797902D-01  0.894017D+00
      2  -0.115350D+00 -0.257945D-01  0.556514D+01 -0.101463D+01 -0.106008D+01
      3  -0.128171D+01 -0.621675D+01 -0.605200D-01  0.100054D+02 -0.232354D+02
                51            52            53            54            55 
      1  -0.113087D+02 -0.616384D+00  0.830907D+00  0.554470D+00 -0.880949D+00
      2   0.579155D+01  0.284933D+01  0.578494D+01 -0.110554D+01 -0.218761D+00
      3   0.613413D+00 -0.187470D+01  0.484223D+00 -0.549179D+01 -0.424307D+01
                56            57            58            59            60 
      1  -0.276760D+00  0.271692D+01  0.171703D+00 -0.293389D+00 -0.370715D+01
      2  -0.182874D+00  0.957499D+01  0.106452D+01 -0.126637D+00 -0.161950D+01
      3  -0.170125D+02  0.119521D+00 -0.131131D+02 -0.914205D+01 -0.103977D+00
                61            62            63            64            65 
      1   0.417648D+00  0.200008D+01 -0.312663D+00  0.468492D+00 -0.785801D+00
      2   0.616589D+01 -0.113448D+01 -0.201651D+01  0.200675D+01 -0.187376D+00
      3  -0.527971D+00  0.187186D+01  0.206588D+01  0.347110D+00 -0.292733D+00
                66            67            68            69            70 
      1   0.145267D+00 -0.444550D+00 -0.380959D+00 -0.316787D+00  0.255484D+00
      2   0.105420D+00 -0.277443D+00  0.612805D+00 -0.876521D-01 -0.299853D+01
      3  -0.161983D+00  0.180939D+01  0.114278D+00 -0.591189D-02 -0.461829D+00
                71            72            73            74            75 
      1   0.250853D+01  0.117453D+01  0.760215D+00 -0.786142D+00 -0.808415D+00
      2   0.163283D-01  0.244749D+01  0.203610D+01 -0.347063D+00  0.189244D+01
      3  -0.480568D+00  0.806272D+00  0.268142D+00 -0.186114D+01 -0.398068D+00
                76            77            78            79            80 
      1  -0.541927D+00  0.242122D+00 -0.179877D+00 -0.210148D+01  0.176365D+01
      2  -0.463875D+00  0.666137D+00  0.144640D+00 -0.446032D+01 -0.741375D+00
      3   0.256142D+00  0.689043D+00 -0.296740D+00 -0.270436D+01 -0.551102D+00
                81            82            83            84            85 
      1   0.644480D+01 -0.847689D+00 -0.720265D-01 -0.444668D+00 -0.148056D+00
      2   0.483073D+01 -0.457303D+00  0.173109D+00  0.879844D+00 -0.954261D-01
      3   0.251134D+01  0.249341D+01  0.140810D+00  0.817535D+00  0.599244D+01
                86            87            88            89            90 
      1  -0.334911D+01 -0.301649D+01 -0.412155D+00 -0.872109D+00 -0.308435D+00
      2  -0.114393D+00 -0.725442D+00 -0.116669D+01 -0.799120D+00 -0.342464D+00
      3   0.856228D+01  0.852272D+00  0.266467D+01  0.187272D+01  0.142447D+01
                91            92            93            94            95 
      1   0.440584D+00  0.998492D-01  0.761204D+00 -0.949022D-01  0.397761D+00
      2  -0.199600D+00 -0.449026D+00 -0.125000D+01 -0.170026D+00 -0.392105D+00
      3   0.948790D+01  0.910837D+01  0.225495D+00  0.122941D+02  0.179449D+02
                96            97            98            99           100 
      1  -0.110834D+01  0.915458D+00  0.996488D+00  0.295944D+00  0.227898D+01
      2  -0.241116D+01 -0.165111D+01 -0.179276D+01  0.635970D-01  0.207117D+01
      3   0.604298D+00 -0.302343D+00 -0.907536D+00  0.254289D+00  0.923559D+01
               101           102           103           104           105 
      1   0.156671D+01 -0.325082D+01  0.150806D+01  0.194769D+01 -0.255274D+01
      2  -0.398611D+00 -0.224110D-01  0.161948D+00  0.662687D+00  0.508509D+00
      3   0.291222D+01 -0.211936D+01  0.737207D+01  0.469601D+01 -0.196819D+01
               106           107           108           109           110 
      1  -0.271388D+01 -0.129881D+01  0.240110D+01 -0.781245D+00 -0.375243D+00
      2  -0.214557D+01  0.368849D+00 -0.521491D+00 -0.116461D+01  0.628192D-01
      3  -0.638932D+01 -0.237413D+01  0.225895D+01  0.743790D+00  0.973748D+00
               111           112           113           114           115 
      1  -0.198945D+01 -0.434023D+00 -0.177964D+01 -0.246889D+01 -0.281666D+01
      2  -0.549808D+00 -0.121969D+00 -0.597560D+00  0.111965D+00 -0.313051D+01
      3   0.779130D+00  0.208119D+01  0.603818D+00  0.114332D+01  0.350369D+01
               116           117           118           119           120 
      1  -0.223303D+01 -0.119630D+02  0.641565D+00 -0.451797D+00 -0.437337D-01
      2  -0.600924D+00 -0.263025D+01  0.276967D+01  0.234438D+00  0.154487D+01
      3   0.149032D+01  0.357970D+01 -0.498476D+01 -0.428637D+01 -0.304853D+00
               121           122           123           124           125 
      1  -0.142042D+01  0.856790D+00 -0.422015D+01 -0.103503D+01  0.152947D+01
      2   0.461490D+00  0.937444D+01  0.830141D+01 -0.468645D+00  0.578759D+01
      3  -0.169066D+01 -0.224917D+02 -0.927592D+01  0.699024D+00 -0.115521D+02
               126 
      1  -0.190711D+01
      2   0.338338D+01
      3  -0.552509D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.440683D+02 -0.576955D+01  0.615688D+01 -0.152508D+02  0.117126D+02
      2   0.240884D+02  0.289791D+01 -0.466101D+01  0.953829D+01 -0.139112D+02
      3   0.199799D+02  0.287164D+01 -0.149588D+01  0.571248D+01  0.219853D+01
      4  -0.616521D+00 -0.475878D+01  0.238152D+01  0.748788D+01  0.230538D+01
      5   0.820847D+01  0.358169D+01 -0.110642D+02 -0.234654D+00  0.185388D+01
      6  -0.415849D+01  0.115636D+01 -0.755517D+00  0.107416D+01 -0.358708D+01
                 6             7             8             9            10 
      1   0.149178D+01  0.127800D+02  0.655652D+00  0.138862D+02  0.976631D+02
      2  -0.278314D+01 -0.101935D+02 -0.335850D+01 -0.135730D+00 -0.537743D+02
      3   0.129136D+01 -0.258647D+01  0.270285D+01 -0.137505D+02 -0.438887D+02
      4   0.920894D+00 -0.273762D+01  0.156983D+01  0.167346D+01 -0.404022D+01
      5  -0.364072D+01  0.569590D+01  0.133874D+01 -0.486058D+01 -0.115170D+02
      6   0.154647D+01 -0.467522D+00  0.138382D+01  0.349789D+01  0.343288D+00
                11            12            13            14            15 
      1   0.154775D+01 -0.129401D+02  0.518349D+01  0.688701D+00  0.480592D-01
      2  -0.285095D+01  0.596656D+01 -0.722055D+01  0.946947D+01 -0.359236D+01
      3   0.130320D+01  0.697357D+01  0.203706D+01 -0.101582D+02  0.354430D+01
      4   0.168488D+02 -0.459832D+01  0.238670D+02 -0.327159D+02 -0.165078D+02
      5  -0.525033D+01  0.288625D+02 -0.358054D+01 -0.179199D+02 -0.120510D+02
      6   0.501424D+00 -0.111072D+01 -0.194958D+01 -0.683824D+01  0.142833D+02
                16            17            18            19            20 
      1  -0.184762D+02  0.298391D+01  0.304243D+01 -0.656849D+00 -0.239313D+01
      2   0.745600D+01 -0.135415D+01 -0.199264D+02  0.413365D+01  0.200142D+01
      3   0.110202D+02 -0.162976D+01  0.168840D+02 -0.347680D+01  0.391708D+00
      4  -0.133972D+00 -0.178880D+02 -0.104713D+02 -0.509974D+01  0.630570D+01
      5   0.340041D+02 -0.102647D+02 -0.622446D+01  0.275523D+01 -0.115847D+00
      6  -0.378808D+01  0.115600D+02 -0.354388D+01  0.113503D+01 -0.109509D+01
                21            22            23            24            25 
      1  -0.907685D+00  0.823404D+01  0.912666D+00  0.158797D+01 -0.861958D+01
      2  -0.128354D+01 -0.376218D+01 -0.491323D+01 -0.428484D+00  0.401873D+01
      3   0.219122D+01 -0.447186D+01  0.400056D+01 -0.115949D+01  0.460086D+01
      4  -0.503399D+00 -0.662771D+01  0.794434D+01 -0.127210D+01 -0.272309D+01
      5   0.204010D+01 -0.157298D+00 -0.565696D+00  0.400592D+01 -0.553582D+00
      6  -0.221348D+00 -0.252795D+01 -0.542236D+00 -0.230820D+01  0.224999D+00
                26            27            28            29            30 
      1   0.325002D-01  0.657007D+01  0.161956D+02  0.848146D+01  0.456369D+00
      2  -0.240758D+01  0.815553D+01 -0.132028D+02 -0.120597D+02  0.222572D+01
      3   0.237508D+01 -0.147256D+02 -0.299280D+01  0.357823D+01 -0.268209D+01
      4  -0.594321D+00  0.890056D+00 -0.504806D+01 -0.358161D+01  0.287804D+01
      5  -0.989069D-02 -0.232147D+01  0.604122D+00  0.146979D+01  0.515600D+01
      6   0.106547D+01  0.143660D+01  0.488612D+01  0.249420D+01 -0.820453D+01
                31            32            33            34            35 
      1   0.258128D+01 -0.127790D+02 -0.122279D+01 -0.657588D+00  0.633910D+00
      2  -0.794707D+01  0.217709D+02  0.339401D+01  0.257335D+01  0.332214D+01
      3   0.536579D+01 -0.899190D+01 -0.217122D+01 -0.191576D+01 -0.395605D+01
      4   0.299988D+01 -0.127700D+02  0.150024D+01  0.347865D+01  0.158835D+01
      5   0.833029D+00  0.569871D+00 -0.269965D+01  0.405903D+01 -0.218922D+01
      6   0.294981D+01  0.427995D+01  0.116057D+01 -0.812764D+01 -0.308980D+01
                36            37            38            39            40 
      1   0.539705D+01 -0.100092D+02  0.123040D+02 -0.525595D+00 -0.110758D+01
      2  -0.299108D+01  0.311582D+01 -0.112034D+02 -0.127770D+01 -0.470641D+01
      3  -0.240597D+01  0.689337D+01 -0.110061D+01  0.180330D+01  0.581399D+01
      4  -0.647203D+01  0.814987D+01 -0.143192D+02  0.197847D+00 -0.239274D+02
      5   0.181752D+01 -0.993386D+00 -0.402822D+00 -0.900835D+01 -0.221339D+01
      6  -0.125271D+02 -0.587952D+00 -0.582215D-01  0.152710D+01 -0.767246D+00
                41            42            43            44            45 
      1   0.784431D+01  0.945370D-01  0.345395D+01 -0.313839D+01 -0.435694D+01
      2  -0.199568D+02 -0.141017D-01 -0.316425D+01  0.216921D+01 -0.645353D+01
      3   0.121124D+02 -0.804353D-01 -0.289704D+00  0.969173D+00  0.108105D+02
      4  -0.297450D+02  0.589327D+00  0.271367D+00  0.260070D+01 -0.298173D+01
      5  -0.335364D-01 -0.303736D+01  0.283133D+01 -0.239778D+01  0.404970D+01
      6  -0.159236D+01 -0.134085D+02 -0.217751D+00  0.328049D+01  0.757656D+00
                46            47            48            49            50 
      1   0.129026D+02  0.621077D+01 -0.192161D+00  0.123042D+02 -0.237461D+02
      2  -0.259883D+01  0.234863D+01  0.449295D+00  0.167168D+01  0.445423D+02
      3  -0.103038D+02 -0.855940D+01 -0.257134D+00 -0.139759D+02 -0.207962D+02
      4   0.190508D+02  0.238729D+02 -0.123695D-01  0.275485D+02  0.565651D+02
      5   0.586002D+00  0.237585D+00  0.882704D+01  0.149046D+01  0.716976D+00
      6   0.356563D+00  0.464823D+00  0.384610D+01  0.107184D+01  0.139211D+01
                51            52            53            54            55 
      1  -0.564709D+00 -0.887229D+00  0.226688D+00 -0.409976D+01  0.557542D+02
      2   0.938255D-01  0.104866D+01 -0.789314D+00  0.298467D+01 -0.328596D+02
      3   0.470884D+00 -0.161433D+00  0.562627D+00  0.111509D+01 -0.228946D+02
      4   0.211999D+00 -0.367355D+00 -0.118798D+01  0.129933D+02 -0.215886D+02
      5   0.113010D+02  0.956384D+01  0.132583D+02 -0.908485D+00 -0.503587D+00
      6   0.174835D+02  0.403472D+01  0.140545D+02 -0.388147D+00  0.448036D+00
                56            57            58            59            60 
      1  -0.898913D+01  0.145549D+00  0.556570D+01  0.128813D+02 -0.658905D+00
      2   0.236158D+01  0.318216D+00 -0.658617D+01 -0.513324D+01  0.315979D+00
      3   0.662755D+01 -0.463765D+00  0.102047D+01 -0.774803D+01  0.342926D+00
      4   0.212228D+02  0.287989D+00  0.204549D+02 -0.239172D+01 -0.910498D+00
      5  -0.110255D+00  0.177639D+02 -0.338447D+00 -0.104474D+01 -0.436843D+01
      6  -0.252885D+00 -0.458237D+01 -0.778853D+00  0.912157D+00  0.720802D+01
                61            62            63            64            65 
      1  -0.176025D+01  0.965205D+00  0.641999D+01  0.117610D+00  0.608501D+00
      2   0.162745D+01  0.555952D-02 -0.828104D+01 -0.325327D+01 -0.264512D+00
      3   0.132800D+00 -0.970764D+00  0.186106D+01  0.313566D+01 -0.343989D+00
      4   0.887858D+00 -0.174091D+01 -0.551918D+01  0.319688D+00  0.178530D+00
      5   0.158743D+02 -0.614468D+01 -0.351983D+01 -0.660057D+00 -0.354255D-01
      6  -0.199730D+01  0.515209D+01  0.609881D+00 -0.518073D+00  0.205805D+00
                66            67            68            69            70 
      1   0.105327D+01  0.218522D+00 -0.420888D+01 -0.346010D+00  0.182028D+01
      2   0.966805D+00  0.519132D+00  0.803713D+00 -0.101352D+01  0.101402D+01
      3  -0.202008D+01 -0.737654D+00  0.340517D+01  0.135953D+01 -0.283430D+01
      4  -0.180760D+00  0.203590D+01 -0.764432D+00  0.279011D+00  0.117324D+01
      5   0.401407D+01  0.314043D+00  0.231323D-01 -0.412049D-01  0.372182D+01
      6   0.360273D+00  0.274285D+00  0.484106D+00  0.579880D+01  0.137772D+00
                71            72            73            74            75 
      1   0.128755D+01 -0.169551D+02  0.248832D+01  0.687134D-01  0.355977D+01
      2  -0.101160D+01 -0.120688D+02 -0.423350D+01  0.122178D+00  0.539404D+00
      3  -0.275951D+00  0.290239D+02  0.174518D+01 -0.190892D+00 -0.409917D+01
      4   0.831907D+00 -0.745060D+00  0.354675D+00  0.259152D+01 -0.172506D+01
      5   0.607985D-01  0.114596D+01 -0.110306D+01 -0.127998D+01  0.687181D+01
      6   0.378108D+01 -0.250171D+01 -0.930025D+00 -0.106784D+01  0.838352D+00
                76            77            78            79            80 
      1   0.220686D+01 -0.491982D+01  0.107029D+01  0.103478D+02  0.460714D+01
      2  -0.992682D+00  0.246887D+01 -0.929925D+00 -0.161813D+01 -0.836302D+00
      3  -0.121418D+01  0.245095D+01 -0.140362D+00 -0.872970D+01 -0.377084D+01
      4   0.668823D+00 -0.609369D+00  0.717659D+00 -0.917425D+00  0.630210D+00
      5  -0.912206D+00  0.481532D+00  0.208988D+00  0.179967D+01 -0.139561D+01
      6  -0.126087D+01 -0.178642D+01  0.504344D+01  0.141946D+01  0.555262D+01
                81            82            83            84            85 
      1  -0.244454D+02  0.170782D+01 -0.120521D+01 -0.106549D+01 -0.575907D+01
      2  -0.703668D+01  0.146899D+01  0.116567D+01  0.124681D+01  0.475770D+01
      3   0.314821D+02 -0.317681D+01  0.395416D-01 -0.181319D+00  0.100137D+01
      4  -0.989224D+00 -0.272002D-01  0.462425D+01  0.215720D+00  0.276124D+01
      5   0.623933D+01 -0.861594D+00 -0.239025D+00  0.113991D+01 -0.903957D+00
      6  -0.963591D+01  0.894532D+00  0.192668D-01  0.836802D-01 -0.165208D+00
                86            87            88            89            90 
      1  -0.187924D+02 -0.142894D+01 -0.376253D+01 -0.367950D+01 -0.494856D+01
      2   0.276027D+02  0.289121D+01  0.272845D+01  0.453363D+01  0.266857D+01
      3  -0.881024D+01 -0.146228D+01  0.103407D+01 -0.854125D+00  0.227999D+01
      4  -0.102595D+02 -0.810917D+00 -0.580907D-01 -0.231655D+01 -0.139929D+01
      5  -0.115715D+01 -0.159628D+01  0.562166D+00 -0.153683D+01 -0.426516D+00
      6   0.464126D+00  0.437524D+01  0.711330D+00  0.545437D+01  0.160363D+01
                91            92            93            94            95 
      1  -0.140257D+02 -0.504602D+01 -0.177691D+00 -0.176626D+02 -0.678968D+01
      2   0.112853D+02  0.181353D+01  0.306034D+00  0.937145D+01  0.104959D+02
      3   0.274038D+01  0.323250D+01 -0.128344D+00  0.829111D+01 -0.370622D+01
      4  -0.309302D+01 -0.668529D+00 -0.241357D+00  0.756162D+01 -0.204913D+02
      5   0.371862D+00  0.267519D+00 -0.168263D+01  0.628671D+00  0.375227D+00
      6  -0.386580D-01  0.156285D-01 -0.143107D+01  0.325897D+00 -0.136525D+00
                96            97            98            99           100 
      1   0.134451D+00  0.776924D+00  0.268580D+00 -0.625296D+00 -0.234286D+01
      2  -0.126324D+00 -0.478301D+00 -0.283927D+00  0.239787D-01  0.618695D+01
      3  -0.812631D-02 -0.298623D+00  0.153463D-01  0.601317D+00 -0.384409D+01
      4  -0.698004D-01 -0.205956D+00  0.615874D+00 -0.285288D+01  0.713019D+01
      5  -0.439140D+01  0.311923D+01 -0.257773D+01  0.209380D+00 -0.170823D+01
      6   0.179451D+01 -0.167730D+01  0.258836D+01 -0.356647D+00 -0.522665D+01
               101           102           103           104           105 
      1  -0.874921D+01  0.177354D+01 -0.513409D+01 -0.953628D+01  0.269398D+01
      2   0.133000D+02 -0.338265D+01  0.856938D+01  0.157943D+02 -0.470327D+01
      3  -0.455079D+01  0.160911D+01 -0.343529D+01 -0.625799D+01  0.200928D+01
      4   0.949208D+01 -0.373113D+01  0.856974D+01  0.727539D+01 -0.269889D+01
      5  -0.206308D+01  0.156911D+01 -0.356246D+00 -0.137126D+01  0.137024D+01
      6  -0.520955D+01  0.580331D+01 -0.410599D+01 -0.613359D+01  0.544941D+01
               106           107           108           109           110 
      1   0.236159D+01  0.592509D+01 -0.523959D+01 -0.179348D+01 -0.208782D+01
      2  -0.342940D+01 -0.710670D+01  0.374900D+01  0.134862D+01  0.232572D+01
      3   0.106780D+01  0.118161D+01  0.149059D+01  0.444869D+00 -0.237899D+00
      4  -0.481503D+01 -0.376943D+01  0.420209D+01  0.165793D+00  0.254996D+01
      5   0.175552D+01  0.205528D+01 -0.224536D+01  0.707501D+00  0.108362D+01
      6   0.534805D+01  0.800636D+01 -0.646377D+01  0.161110D+01  0.247444D+01
               111           112           113           114           115 
      1  -0.187200D+01 -0.235246D+00 -0.438822D+01 -0.290121D+01 -0.612269D+00
      2   0.966973D+00  0.496489D+00  0.468570D+01  0.331718D+01 -0.343707D+00
      3   0.905029D+00 -0.261243D+00 -0.297480D+00 -0.415974D+00  0.955975D+00
      4   0.190005D+01  0.303770D+01  0.164177D+01  0.109628D+01  0.344939D+01
      5   0.166030D+01  0.162519D+00  0.350525D+00  0.999378D+00  0.216563D+01
      6   0.355541D+01  0.180618D+01  0.416257D+01  0.663884D+01  0.391730D+01
               116           117           118           119           120 
      1  -0.770239D+01 -0.120544D+02  0.562962D+01  0.600773D+01  0.376530D+01
      2   0.584626D+01 -0.271984D+00 -0.148668D+01 -0.245251D+01 -0.199588D+01
      3   0.185612D+01  0.123264D+02 -0.414294D+01 -0.355522D+01 -0.176942D+01
      4   0.134090D+01  0.228637D+01  0.508404D+01  0.119730D+02  0.251334D+01
      5   0.140351D+00  0.237031D+00  0.353614D+01  0.223867D+01  0.395889D+01
      6   0.101387D+02  0.216256D+02  0.178518D+01  0.351639D+00  0.291325D+00
               121           122           123           124           125 
      1   0.836080D+01  0.233156D+00  0.413412D+00  0.362008D+01 -0.265402D+01
      2  -0.272021D+01  0.805591D+01  0.275505D+01 -0.854328D+00  0.168319D+01
      3  -0.564060D+01 -0.828907D+01 -0.316847D+01 -0.276575D+01  0.970832D+00
      4   0.132338D+02  0.347568D+02  0.163771D+02  0.269802D+01  0.183194D+02
      5   0.526803D+01  0.177211D+02  0.139405D+02  0.507283D+01  0.104046D+02
      6   0.347596D+01  0.830352D+01  0.504298D+01  0.122361D+01  0.740345D+01
               126 
      1  -0.266300D+01
      2  -0.488768D+00
      3   0.315177D+01
      4   0.938540D+01
      5   0.623021D+01
      6   0.526804D+01
 Leave Link  716 at Fri Aug 13 10:56:41 2021, MaxMem=  5368709120 cpu:               0.7 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.896718D+02  0.741632D+00 -0.577559D+00
      2   0.741632D+00  0.763315D+02 -0.617897D+00
      3  -0.577559D+00 -0.617897D+00  0.601085D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1  -0.218595D+01 -0.316552D+01 -0.214155D+01
      2   0.282751D+01 -0.108630D+01  0.323100D+02
      3  -0.178527D+01 -0.134109D+02  0.319421D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.847409D+02 -0.320573D+01 -0.521307D+00
      2  -0.511666D+02  0.454072D+01  0.922321D+00
      3  -0.335744D+02 -0.133499D+01 -0.401014D+00
      4   0.553728D+01  0.139608D+02 -0.177995D+01
      5   0.433308D+01 -0.354164D+01  0.612982D+02
      6   0.445784D+00  0.481256D+01  0.100809D+02
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.817008D+01 -0.257913D+01  0.172056D+01 -0.370725D+01  0.104994D+01
      2  -0.257913D+01  0.282707D+00  0.497335D+00  0.104994D+01  0.319915D+01
      3   0.172056D+01  0.497335D+00 -0.781357D+00 -0.497827D-01  0.113630D+01
                 6             7             8             9            10 
      1  -0.497827D-01  0.355117D+01 -0.347668D+00  0.151284D+01  0.162254D+02
      2   0.113630D+01 -0.347668D+00  0.124432D+01  0.776109D+00  0.465792D+00
      3  -0.259422D+00  0.151284D+01  0.776109D+00 -0.579328D+01 -0.221529D+01
                11            12            13            14            15 
      1   0.465792D+00 -0.221529D+01 -0.204890D+00  0.227139D+01 -0.197673D+00
      2   0.100901D+01 -0.637775D+00  0.227139D+01 -0.527953D+01 -0.340615D+01
      3  -0.637775D+00  0.260973D+01 -0.197673D+00 -0.340615D+01 -0.233880D+01
                16            17            18            19            20 
      1  -0.393770D+01 -0.686533D-01  0.370368D+01  0.305665D+01  0.250931D+01
      2  -0.686533D-01 -0.365923D+01 -0.161725D+01  0.250931D+01 -0.783639D+00
      3   0.370368D+01 -0.161725D+01 -0.175235D+01 -0.114519D+00  0.467097D+00
                21            22            23            24            25 
      1  -0.114519D+00  0.483344D+01  0.133855D+00 -0.100754D+00 -0.176015D+01
      2   0.467097D+00  0.133855D+00 -0.214012D+01 -0.691286D+00  0.104849D+01
      3  -0.675593D+00 -0.100754D+00 -0.691286D+00  0.770173D+00 -0.719084D+00
                26            27            28            29            30 
      1   0.104849D+01 -0.719084D+00 -0.206238D+01 -0.132294D+01  0.975136D+00
      2  -0.780356D+00  0.159856D+00 -0.132294D+01 -0.251308D+01  0.996320D-01
      3   0.159856D+00  0.553510D+01  0.975136D+00  0.996320D-01 -0.143241D+01
                31            32            33            34            35 
      1  -0.167501D+01 -0.227574D+01  0.409370D+00  0.154246D+01  0.162275D+00
      2  -0.227574D+01  0.372280D+01  0.553442D+00  0.162275D+00  0.406724D+00
      3   0.409370D+00  0.553442D+00 -0.102993D+01 -0.150559D+01 -0.111950D+01
                36            37            38            39            40 
      1  -0.150559D+01 -0.367426D+01 -0.214797D+01 -0.261443D+00 -0.163660D+01
      2  -0.111950D+01 -0.214797D+01  0.127462D+01  0.224799D-01  0.244152D+01
      3  -0.369429D+01 -0.261443D+00  0.224799D-01 -0.355853D+00 -0.153961D+00
                41            42            43            44            45 
      1   0.244152D+01 -0.153961D+00  0.219995D+00 -0.205344D+00 -0.239652D+00
      2   0.643456D+01 -0.613738D-01 -0.205344D+00  0.436105D+00  0.325260D+00
      3  -0.613738D-01  0.499483D+00 -0.239652D+00  0.325260D+00 -0.281457D+00
                46            47            48            49            50 
      1  -0.189324D+01 -0.311361D+01  0.856928D-01 -0.432386D+01 -0.301217D+01
      2  -0.311361D+01 -0.256853D+01 -0.135845D+00 -0.301217D+01 -0.131830D+02
      3   0.856928D-01 -0.135845D+00 -0.250362D+00  0.150510D-01  0.529147D-01
                51            52            53            54            55 
      1   0.150510D-01 -0.621055D-01  0.569586D-01 -0.106098D+01 -0.864519D+01
      2   0.529147D-01  0.569586D-01  0.198558D+00 -0.310034D+01  0.181777D+01
      3  -0.246656D+01 -0.106098D+01 -0.310034D+01  0.239997D+00  0.241934D+00
                56            57            58            59            60 
      1   0.181777D+01  0.241934D+00 -0.152540D+01 -0.374827D+01 -0.998729D-01
      2  -0.243767D+01 -0.222755D+00 -0.374827D+01 -0.126087D+01  0.176813D+00
      3  -0.222755D+00 -0.901834D+00 -0.998729D-01  0.176813D+00  0.456394D+00
                61            62            63            64            65 
      1   0.116639D+01  0.106483D-01 -0.184420D+01  0.420959D+00 -0.521853D+00
      2   0.106483D-01  0.768934D-01  0.111979D+01 -0.521853D+00  0.319258D+00
      3  -0.184420D+01  0.111979D+01  0.423305D+00 -0.908715D+00 -0.487327D-01
                66            67            68            69            70 
      1  -0.908715D+00 -0.114542D+01  0.101454D+00  0.808652D-01 -0.191809D+01
      2  -0.487327D-01  0.101454D+00  0.468291D+00 -0.947020D+00 -0.189089D+00
      3   0.820232D+00  0.808652D-01 -0.947020D+00 -0.277155D+00  0.183217D+00
                71            72            73            74            75 
      1  -0.189089D+00  0.183217D+00  0.472470D-01  0.137957D+00  0.931446D+00
      2  -0.136914D+01  0.633458D-02  0.137957D+00 -0.885620D-01 -0.223936D-01
      3   0.633458D-02 -0.715277D+01  0.931446D+00 -0.223936D-01 -0.532618D+00
                76            77            78            79            80 
      1   0.944139D+00 -0.291567D+00 -0.112649D+00  0.274526D+01  0.192432D+00
      2  -0.291567D+00 -0.635833D+00  0.844768D+00  0.192432D+00  0.119396D+01
      3  -0.112649D+00  0.844768D+00  0.197208D+00 -0.158410D+01 -0.122809D+01
                81            82            83            84            85 
      1  -0.158410D+01 -0.190463D+00 -0.644953D+00 -0.580341D+00 -0.189312D+01
      2  -0.122809D+01 -0.644953D+00 -0.195856D-01 -0.295138D-01 -0.683186D+00
      3   0.736016D+01 -0.580341D+00 -0.295138D-01 -0.546553D-01 -0.127321D+00
                86            87            88            89            90 
      1  -0.683186D+00 -0.127321D+00 -0.169392D+01 -0.235522D+00 -0.281242D+00
      2  -0.736515D+01 -0.608615D+00 -0.235522D+00 -0.134719D+01 -0.111675D+01
      3  -0.608615D+00 -0.104787D+01 -0.281242D+00 -0.111675D+01 -0.158664D+00
                91            92            93            94            95 
      1   0.194044D+01  0.193751D+01 -0.593966D-01  0.488244D+01  0.624438D-01
      2   0.193751D+01  0.692022D+00  0.117782D+00  0.624438D-01  0.485266D+01
      3  -0.593966D-01  0.117782D+00 -0.364986D+00  0.237163D-01  0.263008D-01
                96            97            98            99           100 
      1   0.237163D-01 -0.295084D+00 -0.551553D-01 -0.640116D+00  0.245302D+01
      2   0.263008D-01 -0.551553D-01 -0.155461D+00  0.550919D+00  0.174324D+01
      3   0.872173D+00 -0.640116D+00  0.550919D+00 -0.467557D-01 -0.891532D+00
               101           102           103           104           105 
      1   0.174324D+01 -0.891532D+00  0.245749D+01  0.198680D+01 -0.675531D+00
      2   0.309771D+01 -0.821077D+00  0.198680D+01  0.344622D+01 -0.896825D+00
      3  -0.821077D+00  0.103392D+01 -0.675531D+00 -0.896825D+00  0.114497D+01
               106           107           108           109           110 
      1  -0.220587D+01 -0.926801D+00  0.932735D+00 -0.230852D+00  0.536526D+00
      2  -0.926801D+00 -0.198393D+01  0.138007D+01  0.536526D+00  0.428255D+00
      3   0.932735D+00  0.138007D+01 -0.144873D+01  0.466031D+00  0.547420D+00
               111           112           113           114           115 
      1   0.466031D+00  0.563371D+00  0.228375D+00  0.347222D+00  0.154244D+01
      2   0.547420D+00  0.228375D+00  0.127005D+01  0.848677D+00  0.199497D+00
      3   0.577340D+00  0.347222D+00  0.848677D+00  0.940185D+00  0.913101D+00
               116           117           118           119           120 
      1   0.199497D+00  0.913101D+00  0.722746D+00  0.118234D+01  0.610436D+00
      2   0.230713D+01  0.201647D+01  0.118234D+01  0.130749D+01  0.166345D+00
      3   0.201647D+01  0.569211D+01  0.610436D+00  0.166345D+00  0.308443D+00
               121           122           123           124           125 
      1   0.243067D+01  0.173515D+01  0.641320D+00  0.110521D+01  0.357927D+00
      2   0.173515D+01  0.647079D+01  0.297206D+01  0.357927D+00  0.343161D+01
      3   0.641320D+00  0.297206D+01  0.253915D+01  0.629400D+00  0.184713D+01
               126 
      1   0.629400D+00
      2   0.184713D+01
      3   0.107764D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.166239D+01 -0.154665D+01  0.825869D+00 -0.753225D+00  0.551716D+01
      2   0.458164D+01  0.155844D+01 -0.217964D+01 -0.675388D-02  0.980842D+00
      3   0.528039D+01  0.246049D+01 -0.277042D+01  0.116908D+02 -0.364449D+01
                 6             7             8             9            10 
      1  -0.226387D+01  0.270322D+01  0.316009D+01 -0.449455D+01 -0.110664D+00
      2  -0.170721D+01 -0.101055D+02 -0.212277D+00 -0.237021D+01 -0.934903D+01
      3  -0.205814D+01 -0.197334D+01 -0.816702D+00 -0.146134D+01 -0.926703D+01
                11            12            13            14            15 
      1   0.200349D+01  0.102432D+01  0.213225D+01 -0.109894D+01 -0.579147D+01
      2  -0.182037D+01  0.124304D+02  0.277947D+00 -0.102308D+02 -0.791303D+01
      3  -0.819957D+01  0.254322D+01  0.889105D+01  0.165823D+02  0.102757D+02
                16            17            18            19            20 
      1   0.329522D+01  0.964852D+01  0.525437D+00 -0.219076D+01  0.726834D+00
      2  -0.550584D+01 -0.490211D+01 -0.369811D+01  0.313177D+01 -0.103282D+01
      3  -0.174407D+01  0.110015D+02  0.268930D+01  0.488388D+01 -0.672165D+01
                21            22            23            24            25 
      1  -0.899404D+00  0.102079D+01  0.784118D-01 -0.338723D+00 -0.224806D+01
      2   0.346090D+01  0.123455D+01 -0.254581D+01  0.344108D+01 -0.231620D+01
      3   0.517173D+00 -0.263858D+01 -0.279864D+01  0.380694D+00  0.129272D+01
                26            27            28            29            30 
      1   0.398154D+01 -0.442029D-01 -0.284336D+01 -0.883773D+00  0.455265D+01
      2   0.315222D+00 -0.437131D+01 -0.165369D+01  0.192998D+01  0.522527D+01
      3   0.147945D+01 -0.997297D-01 -0.666575D+01 -0.106457D+02  0.136631D+01
                31            32            33            34            35 
      1  -0.235847D+01 -0.305501D+01 -0.224214D+01  0.436817D+01  0.669869D+01
      2   0.137880D+00  0.109730D+01 -0.122455D+01 -0.189271D+01 -0.279865D+00
      3   0.638733D+00  0.111999D+00  0.903457D+00  0.461010D+01  0.210400D+00
                36            37            38            39            40 
      1   0.769847D+01  0.125985D+01  0.727264D+00  0.153940D+00  0.172992D+01
      2   0.320818D+01 -0.372611D+01  0.174308D+00 -0.662427D+01 -0.118821D+01
      3  -0.439093D+01 -0.666672D+01  0.147692D+01 -0.242391D+00  0.124510D+01
                41            42            43            44            45 
      1   0.333955D+00  0.946210D+01  0.357270D+00  0.944986D+01 -0.375582D+00
      2   0.167315D+01 -0.261061D+01 -0.180077D+02 -0.217960D+01  0.340987D+01
      3   0.123772D+02 -0.135161D+01  0.320774D+01 -0.172840D+01  0.137867D+01
                46            47            48            49            50 
      1   0.142582D+00  0.540435D-01 -0.274369D+01 -0.797902D-01  0.894017D+00
      2  -0.115350D+00 -0.257945D-01  0.556514D+01 -0.101463D+01 -0.106008D+01
      3  -0.128171D+01 -0.621675D+01 -0.605200D-01  0.100054D+02 -0.232354D+02
                51            52            53            54            55 
      1  -0.113087D+02 -0.616384D+00  0.830907D+00  0.554470D+00 -0.880949D+00
      2   0.579155D+01  0.284933D+01  0.578494D+01 -0.110554D+01 -0.218761D+00
      3   0.613413D+00 -0.187470D+01  0.484223D+00 -0.549179D+01 -0.424307D+01
                56            57            58            59            60 
      1  -0.276760D+00  0.271692D+01  0.171703D+00 -0.293389D+00 -0.370715D+01
      2  -0.182874D+00  0.957499D+01  0.106452D+01 -0.126637D+00 -0.161950D+01
      3  -0.170125D+02  0.119521D+00 -0.131131D+02 -0.914205D+01 -0.103977D+00
                61            62            63            64            65 
      1   0.417648D+00  0.200008D+01 -0.312663D+00  0.468492D+00 -0.785801D+00
      2   0.616589D+01 -0.113448D+01 -0.201651D+01  0.200675D+01 -0.187376D+00
      3  -0.527971D+00  0.187186D+01  0.206588D+01  0.347110D+00 -0.292733D+00
                66            67            68            69            70 
      1   0.145267D+00 -0.444550D+00 -0.380959D+00 -0.316787D+00  0.255484D+00
      2   0.105420D+00 -0.277443D+00  0.612805D+00 -0.876521D-01 -0.299853D+01
      3  -0.161983D+00  0.180939D+01  0.114278D+00 -0.591189D-02 -0.461829D+00
                71            72            73            74            75 
      1   0.250853D+01  0.117453D+01  0.760215D+00 -0.786142D+00 -0.808415D+00
      2   0.163283D-01  0.244749D+01  0.203610D+01 -0.347063D+00  0.189244D+01
      3  -0.480568D+00  0.806272D+00  0.268142D+00 -0.186114D+01 -0.398068D+00
                76            77            78            79            80 
      1  -0.541927D+00  0.242122D+00 -0.179877D+00 -0.210148D+01  0.176365D+01
      2  -0.463875D+00  0.666137D+00  0.144640D+00 -0.446032D+01 -0.741375D+00
      3   0.256142D+00  0.689043D+00 -0.296740D+00 -0.270436D+01 -0.551102D+00
                81            82            83            84            85 
      1   0.644480D+01 -0.847689D+00 -0.720265D-01 -0.444668D+00 -0.148056D+00
      2   0.483073D+01 -0.457303D+00  0.173109D+00  0.879844D+00 -0.954261D-01
      3   0.251134D+01  0.249341D+01  0.140810D+00  0.817535D+00  0.599244D+01
                86            87            88            89            90 
      1  -0.334911D+01 -0.301649D+01 -0.412155D+00 -0.872109D+00 -0.308435D+00
      2  -0.114393D+00 -0.725442D+00 -0.116669D+01 -0.799120D+00 -0.342464D+00
      3   0.856228D+01  0.852272D+00  0.266467D+01  0.187272D+01  0.142447D+01
                91            92            93            94            95 
      1   0.440584D+00  0.998492D-01  0.761204D+00 -0.949022D-01  0.397761D+00
      2  -0.199600D+00 -0.449026D+00 -0.125000D+01 -0.170026D+00 -0.392105D+00
      3   0.948790D+01  0.910837D+01  0.225495D+00  0.122941D+02  0.179449D+02
                96            97            98            99           100 
      1  -0.110834D+01  0.915458D+00  0.996488D+00  0.295944D+00  0.227898D+01
      2  -0.241116D+01 -0.165111D+01 -0.179276D+01  0.635970D-01  0.207117D+01
      3   0.604298D+00 -0.302343D+00 -0.907536D+00  0.254289D+00  0.923559D+01
               101           102           103           104           105 
      1   0.156671D+01 -0.325082D+01  0.150806D+01  0.194769D+01 -0.255274D+01
      2  -0.398611D+00 -0.224110D-01  0.161948D+00  0.662687D+00  0.508509D+00
      3   0.291222D+01 -0.211936D+01  0.737207D+01  0.469601D+01 -0.196819D+01
               106           107           108           109           110 
      1  -0.271388D+01 -0.129881D+01  0.240110D+01 -0.781245D+00 -0.375243D+00
      2  -0.214557D+01  0.368849D+00 -0.521491D+00 -0.116461D+01  0.628192D-01
      3  -0.638932D+01 -0.237413D+01  0.225895D+01  0.743790D+00  0.973748D+00
               111           112           113           114           115 
      1  -0.198945D+01 -0.434023D+00 -0.177964D+01 -0.246889D+01 -0.281666D+01
      2  -0.549808D+00 -0.121969D+00 -0.597560D+00  0.111965D+00 -0.313051D+01
      3   0.779130D+00  0.208119D+01  0.603818D+00  0.114332D+01  0.350369D+01
               116           117           118           119           120 
      1  -0.223303D+01 -0.119630D+02  0.641565D+00 -0.451797D+00 -0.437337D-01
      2  -0.600924D+00 -0.263025D+01  0.276967D+01  0.234438D+00  0.154487D+01
      3   0.149032D+01  0.357970D+01 -0.498476D+01 -0.428637D+01 -0.304853D+00
               121           122           123           124           125 
      1  -0.142042D+01  0.856790D+00 -0.422015D+01 -0.103503D+01  0.152947D+01
      2   0.461490D+00  0.937444D+01  0.830141D+01 -0.468645D+00  0.578759D+01
      3  -0.169066D+01 -0.224917D+02 -0.927592D+01  0.699024D+00 -0.115521D+02
               126 
      1  -0.190711D+01
      2   0.338338D+01
      3  -0.552509D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.440683D+02 -0.576955D+01  0.615688D+01 -0.152508D+02  0.117126D+02
      2   0.240884D+02  0.289791D+01 -0.466101D+01  0.953829D+01 -0.139112D+02
      3   0.199799D+02  0.287164D+01 -0.149588D+01  0.571248D+01  0.219853D+01
      4  -0.616521D+00 -0.475878D+01  0.238152D+01  0.748788D+01  0.230538D+01
      5   0.820847D+01  0.358169D+01 -0.110642D+02 -0.234654D+00  0.185388D+01
      6  -0.415849D+01  0.115636D+01 -0.755517D+00  0.107416D+01 -0.358708D+01
                 6             7             8             9            10 
      1   0.149178D+01  0.127800D+02  0.655652D+00  0.138862D+02  0.976631D+02
      2  -0.278314D+01 -0.101935D+02 -0.335850D+01 -0.135730D+00 -0.537743D+02
      3   0.129136D+01 -0.258647D+01  0.270285D+01 -0.137505D+02 -0.438887D+02
      4   0.920894D+00 -0.273762D+01  0.156983D+01  0.167346D+01 -0.404022D+01
      5  -0.364072D+01  0.569590D+01  0.133874D+01 -0.486058D+01 -0.115170D+02
      6   0.154647D+01 -0.467522D+00  0.138382D+01  0.349789D+01  0.343288D+00
                11            12            13            14            15 
      1   0.154775D+01 -0.129401D+02  0.518349D+01  0.688701D+00  0.480592D-01
      2  -0.285095D+01  0.596656D+01 -0.722055D+01  0.946947D+01 -0.359236D+01
      3   0.130320D+01  0.697357D+01  0.203706D+01 -0.101582D+02  0.354430D+01
      4   0.168488D+02 -0.459832D+01  0.238670D+02 -0.327159D+02 -0.165078D+02
      5  -0.525033D+01  0.288625D+02 -0.358054D+01 -0.179199D+02 -0.120510D+02
      6   0.501424D+00 -0.111072D+01 -0.194958D+01 -0.683824D+01  0.142833D+02
                16            17            18            19            20 
      1  -0.184762D+02  0.298391D+01  0.304243D+01 -0.656849D+00 -0.239313D+01
      2   0.745600D+01 -0.135415D+01 -0.199264D+02  0.413365D+01  0.200142D+01
      3   0.110202D+02 -0.162976D+01  0.168840D+02 -0.347680D+01  0.391708D+00
      4  -0.133972D+00 -0.178880D+02 -0.104713D+02 -0.509974D+01  0.630570D+01
      5   0.340041D+02 -0.102647D+02 -0.622446D+01  0.275523D+01 -0.115847D+00
      6  -0.378808D+01  0.115600D+02 -0.354388D+01  0.113503D+01 -0.109509D+01
                21            22            23            24            25 
      1  -0.907685D+00  0.823404D+01  0.912666D+00  0.158797D+01 -0.861958D+01
      2  -0.128354D+01 -0.376218D+01 -0.491323D+01 -0.428484D+00  0.401873D+01
      3   0.219122D+01 -0.447186D+01  0.400056D+01 -0.115949D+01  0.460086D+01
      4  -0.503399D+00 -0.662771D+01  0.794434D+01 -0.127210D+01 -0.272309D+01
      5   0.204010D+01 -0.157298D+00 -0.565696D+00  0.400592D+01 -0.553582D+00
      6  -0.221348D+00 -0.252795D+01 -0.542236D+00 -0.230820D+01  0.224999D+00
                26            27            28            29            30 
      1   0.325002D-01  0.657007D+01  0.161956D+02  0.848146D+01  0.456369D+00
      2  -0.240758D+01  0.815553D+01 -0.132028D+02 -0.120597D+02  0.222572D+01
      3   0.237508D+01 -0.147256D+02 -0.299280D+01  0.357823D+01 -0.268209D+01
      4  -0.594321D+00  0.890056D+00 -0.504806D+01 -0.358161D+01  0.287804D+01
      5  -0.989069D-02 -0.232147D+01  0.604122D+00  0.146979D+01  0.515600D+01
      6   0.106547D+01  0.143660D+01  0.488612D+01  0.249420D+01 -0.820453D+01
                31            32            33            34            35 
      1   0.258128D+01 -0.127790D+02 -0.122279D+01 -0.657588D+00  0.633910D+00
      2  -0.794707D+01  0.217709D+02  0.339401D+01  0.257335D+01  0.332214D+01
      3   0.536579D+01 -0.899190D+01 -0.217122D+01 -0.191576D+01 -0.395605D+01
      4   0.299988D+01 -0.127700D+02  0.150024D+01  0.347865D+01  0.158835D+01
      5   0.833029D+00  0.569871D+00 -0.269965D+01  0.405903D+01 -0.218922D+01
      6   0.294981D+01  0.427995D+01  0.116057D+01 -0.812764D+01 -0.308980D+01
                36            37            38            39            40 
      1   0.539705D+01 -0.100092D+02  0.123040D+02 -0.525595D+00 -0.110758D+01
      2  -0.299108D+01  0.311582D+01 -0.112034D+02 -0.127770D+01 -0.470641D+01
      3  -0.240597D+01  0.689337D+01 -0.110061D+01  0.180330D+01  0.581399D+01
      4  -0.647203D+01  0.814987D+01 -0.143192D+02  0.197847D+00 -0.239274D+02
      5   0.181752D+01 -0.993386D+00 -0.402822D+00 -0.900835D+01 -0.221339D+01
      6  -0.125271D+02 -0.587952D+00 -0.582215D-01  0.152710D+01 -0.767246D+00
                41            42            43            44            45 
      1   0.784431D+01  0.945370D-01  0.345395D+01 -0.313839D+01 -0.435694D+01
      2  -0.199568D+02 -0.141017D-01 -0.316425D+01  0.216921D+01 -0.645353D+01
      3   0.121124D+02 -0.804353D-01 -0.289704D+00  0.969173D+00  0.108105D+02
      4  -0.297450D+02  0.589327D+00  0.271367D+00  0.260070D+01 -0.298173D+01
      5  -0.335364D-01 -0.303736D+01  0.283133D+01 -0.239778D+01  0.404970D+01
      6  -0.159236D+01 -0.134085D+02 -0.217751D+00  0.328049D+01  0.757656D+00
                46            47            48            49            50 
      1   0.129026D+02  0.621077D+01 -0.192161D+00  0.123042D+02 -0.237461D+02
      2  -0.259883D+01  0.234863D+01  0.449295D+00  0.167168D+01  0.445423D+02
      3  -0.103038D+02 -0.855940D+01 -0.257134D+00 -0.139759D+02 -0.207962D+02
      4   0.190508D+02  0.238729D+02 -0.123695D-01  0.275485D+02  0.565651D+02
      5   0.586002D+00  0.237585D+00  0.882704D+01  0.149046D+01  0.716976D+00
      6   0.356563D+00  0.464823D+00  0.384610D+01  0.107184D+01  0.139211D+01
                51            52            53            54            55 
      1  -0.564709D+00 -0.887229D+00  0.226688D+00 -0.409976D+01  0.557542D+02
      2   0.938255D-01  0.104866D+01 -0.789314D+00  0.298467D+01 -0.328596D+02
      3   0.470884D+00 -0.161433D+00  0.562627D+00  0.111509D+01 -0.228946D+02
      4   0.211999D+00 -0.367355D+00 -0.118798D+01  0.129933D+02 -0.215886D+02
      5   0.113010D+02  0.956384D+01  0.132583D+02 -0.908485D+00 -0.503587D+00
      6   0.174835D+02  0.403472D+01  0.140545D+02 -0.388147D+00  0.448036D+00
                56            57            58            59            60 
      1  -0.898913D+01  0.145549D+00  0.556570D+01  0.128813D+02 -0.658905D+00
      2   0.236158D+01  0.318216D+00 -0.658617D+01 -0.513324D+01  0.315979D+00
      3   0.662755D+01 -0.463765D+00  0.102047D+01 -0.774803D+01  0.342926D+00
      4   0.212228D+02  0.287989D+00  0.204549D+02 -0.239172D+01 -0.910498D+00
      5  -0.110255D+00  0.177639D+02 -0.338447D+00 -0.104474D+01 -0.436843D+01
      6  -0.252885D+00 -0.458237D+01 -0.778853D+00  0.912157D+00  0.720802D+01
                61            62            63            64            65 
      1  -0.176025D+01  0.965205D+00  0.641999D+01  0.117610D+00  0.608501D+00
      2   0.162745D+01  0.555952D-02 -0.828104D+01 -0.325327D+01 -0.264512D+00
      3   0.132800D+00 -0.970764D+00  0.186106D+01  0.313566D+01 -0.343989D+00
      4   0.887858D+00 -0.174091D+01 -0.551918D+01  0.319688D+00  0.178530D+00
      5   0.158743D+02 -0.614468D+01 -0.351983D+01 -0.660057D+00 -0.354255D-01
      6  -0.199730D+01  0.515209D+01  0.609881D+00 -0.518073D+00  0.205805D+00
                66            67            68            69            70 
      1   0.105327D+01  0.218522D+00 -0.420888D+01 -0.346010D+00  0.182028D+01
      2   0.966805D+00  0.519132D+00  0.803713D+00 -0.101352D+01  0.101402D+01
      3  -0.202008D+01 -0.737654D+00  0.340517D+01  0.135953D+01 -0.283430D+01
      4  -0.180760D+00  0.203590D+01 -0.764432D+00  0.279011D+00  0.117324D+01
      5   0.401407D+01  0.314043D+00  0.231323D-01 -0.412049D-01  0.372182D+01
      6   0.360273D+00  0.274285D+00  0.484106D+00  0.579880D+01  0.137772D+00
                71            72            73            74            75 
      1   0.128755D+01 -0.169551D+02  0.248832D+01  0.687134D-01  0.355977D+01
      2  -0.101160D+01 -0.120688D+02 -0.423350D+01  0.122178D+00  0.539404D+00
      3  -0.275951D+00  0.290239D+02  0.174518D+01 -0.190892D+00 -0.409917D+01
      4   0.831907D+00 -0.745060D+00  0.354675D+00  0.259152D+01 -0.172506D+01
      5   0.607985D-01  0.114596D+01 -0.110306D+01 -0.127998D+01  0.687181D+01
      6   0.378108D+01 -0.250171D+01 -0.930025D+00 -0.106784D+01  0.838352D+00
                76            77            78            79            80 
      1   0.220686D+01 -0.491982D+01  0.107029D+01  0.103478D+02  0.460714D+01
      2  -0.992682D+00  0.246887D+01 -0.929925D+00 -0.161813D+01 -0.836302D+00
      3  -0.121418D+01  0.245095D+01 -0.140362D+00 -0.872970D+01 -0.377084D+01
      4   0.668823D+00 -0.609369D+00  0.717659D+00 -0.917425D+00  0.630210D+00
      5  -0.912206D+00  0.481532D+00  0.208988D+00  0.179967D+01 -0.139561D+01
      6  -0.126087D+01 -0.178642D+01  0.504344D+01  0.141946D+01  0.555262D+01
                81            82            83            84            85 
      1  -0.244454D+02  0.170782D+01 -0.120521D+01 -0.106549D+01 -0.575907D+01
      2  -0.703668D+01  0.146899D+01  0.116567D+01  0.124681D+01  0.475770D+01
      3   0.314821D+02 -0.317681D+01  0.395416D-01 -0.181319D+00  0.100137D+01
      4  -0.989224D+00 -0.272002D-01  0.462425D+01  0.215720D+00  0.276124D+01
      5   0.623933D+01 -0.861594D+00 -0.239025D+00  0.113991D+01 -0.903957D+00
      6  -0.963591D+01  0.894532D+00  0.192668D-01  0.836802D-01 -0.165208D+00
                86            87            88            89            90 
      1  -0.187924D+02 -0.142894D+01 -0.376253D+01 -0.367950D+01 -0.494856D+01
      2   0.276027D+02  0.289121D+01  0.272845D+01  0.453363D+01  0.266857D+01
      3  -0.881024D+01 -0.146228D+01  0.103407D+01 -0.854125D+00  0.227999D+01
      4  -0.102595D+02 -0.810917D+00 -0.580907D-01 -0.231655D+01 -0.139929D+01
      5  -0.115715D+01 -0.159628D+01  0.562166D+00 -0.153683D+01 -0.426516D+00
      6   0.464126D+00  0.437524D+01  0.711330D+00  0.545437D+01  0.160363D+01
                91            92            93            94            95 
      1  -0.140257D+02 -0.504602D+01 -0.177691D+00 -0.176626D+02 -0.678968D+01
      2   0.112853D+02  0.181353D+01  0.306034D+00  0.937145D+01  0.104959D+02
      3   0.274038D+01  0.323250D+01 -0.128344D+00  0.829111D+01 -0.370622D+01
      4  -0.309302D+01 -0.668529D+00 -0.241357D+00  0.756162D+01 -0.204913D+02
      5   0.371862D+00  0.267519D+00 -0.168263D+01  0.628671D+00  0.375227D+00
      6  -0.386580D-01  0.156285D-01 -0.143107D+01  0.325897D+00 -0.136525D+00
                96            97            98            99           100 
      1   0.134451D+00  0.776924D+00  0.268580D+00 -0.625296D+00 -0.234286D+01
      2  -0.126324D+00 -0.478301D+00 -0.283927D+00  0.239787D-01  0.618695D+01
      3  -0.812631D-02 -0.298623D+00  0.153463D-01  0.601317D+00 -0.384409D+01
      4  -0.698004D-01 -0.205956D+00  0.615874D+00 -0.285288D+01  0.713019D+01
      5  -0.439140D+01  0.311923D+01 -0.257773D+01  0.209380D+00 -0.170823D+01
      6   0.179451D+01 -0.167730D+01  0.258836D+01 -0.356647D+00 -0.522665D+01
               101           102           103           104           105 
      1  -0.874921D+01  0.177354D+01 -0.513409D+01 -0.953628D+01  0.269398D+01
      2   0.133000D+02 -0.338265D+01  0.856938D+01  0.157943D+02 -0.470327D+01
      3  -0.455079D+01  0.160911D+01 -0.343529D+01 -0.625799D+01  0.200928D+01
      4   0.949208D+01 -0.373113D+01  0.856974D+01  0.727539D+01 -0.269889D+01
      5  -0.206308D+01  0.156911D+01 -0.356246D+00 -0.137126D+01  0.137024D+01
      6  -0.520955D+01  0.580331D+01 -0.410599D+01 -0.613359D+01  0.544941D+01
               106           107           108           109           110 
      1   0.236159D+01  0.592509D+01 -0.523959D+01 -0.179348D+01 -0.208782D+01
      2  -0.342940D+01 -0.710670D+01  0.374900D+01  0.134862D+01  0.232572D+01
      3   0.106780D+01  0.118161D+01  0.149059D+01  0.444869D+00 -0.237899D+00
      4  -0.481503D+01 -0.376943D+01  0.420209D+01  0.165793D+00  0.254996D+01
      5   0.175552D+01  0.205528D+01 -0.224536D+01  0.707501D+00  0.108362D+01
      6   0.534805D+01  0.800636D+01 -0.646377D+01  0.161110D+01  0.247444D+01
               111           112           113           114           115 
      1  -0.187200D+01 -0.235246D+00 -0.438822D+01 -0.290121D+01 -0.612269D+00
      2   0.966973D+00  0.496489D+00  0.468570D+01  0.331718D+01 -0.343707D+00
      3   0.905029D+00 -0.261243D+00 -0.297480D+00 -0.415974D+00  0.955975D+00
      4   0.190005D+01  0.303770D+01  0.164177D+01  0.109628D+01  0.344939D+01
      5   0.166030D+01  0.162519D+00  0.350525D+00  0.999378D+00  0.216563D+01
      6   0.355541D+01  0.180618D+01  0.416257D+01  0.663884D+01  0.391730D+01
               116           117           118           119           120 
      1  -0.770239D+01 -0.120544D+02  0.562962D+01  0.600773D+01  0.376530D+01
      2   0.584626D+01 -0.271984D+00 -0.148668D+01 -0.245251D+01 -0.199588D+01
      3   0.185612D+01  0.123264D+02 -0.414294D+01 -0.355522D+01 -0.176942D+01
      4   0.134090D+01  0.228637D+01  0.508404D+01  0.119730D+02  0.251334D+01
      5   0.140351D+00  0.237031D+00  0.353614D+01  0.223867D+01  0.395889D+01
      6   0.101387D+02  0.216256D+02  0.178518D+01  0.351639D+00  0.291325D+00
               121           122           123           124           125 
      1   0.836080D+01  0.233156D+00  0.413412D+00  0.362008D+01 -0.265402D+01
      2  -0.272021D+01  0.805591D+01  0.275505D+01 -0.854328D+00  0.168319D+01
      3  -0.564060D+01 -0.828907D+01 -0.316847D+01 -0.276575D+01  0.970832D+00
      4   0.132338D+02  0.347568D+02  0.163771D+02  0.269802D+01  0.183194D+02
      5   0.526803D+01  0.177211D+02  0.139405D+02  0.507283D+01  0.104046D+02
      6   0.347596D+01  0.830352D+01  0.504298D+01  0.122361D+01  0.740345D+01
               126 
      1  -0.266300D+01
      2  -0.488768D+00
      3   0.315177D+01
      4   0.938540D+01
      5   0.623021D+01
      6   0.526804D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.181461D+01      0.461228D+01      0.153849D+02
   x          0.100808D+01      0.256227D+01      0.854682D+01
   y          0.149224D+01      0.379290D+01      0.126518D+02
   z          0.223182D+00      0.567271D+00      0.189221D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.687261D+02      0.101842D+02      0.113314D+02
   aniso      0.274821D+02      0.407242D+01      0.453118D+01
   xx         0.836423D+02      0.123945D+02      0.137907D+02
   yx         0.123654D+01      0.183236D+00      0.203877D+00
   yy         0.702428D+02      0.104089D+02      0.115815D+02
   zx        -0.154046D+01     -0.228272D+00     -0.253987D+00
   zy         0.660537D+00      0.978815D-01      0.108908D+00
   zz         0.522932D+02      0.774905D+01      0.862198D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.753706D+02      0.111688D+02      0.124269D+02
   aniso      0.257171D+02      0.381088D+01      0.424018D+01
   xx         0.896718D+02      0.132880D+02      0.147849D+02
   yx         0.741632D+00      0.109899D+00      0.122279D+00
   yy         0.763315D+02      0.113112D+02      0.125854D+02
   zx        -0.577559D+00     -0.855855D-01     -0.952267D-01
   zy        -0.617897D+00     -0.915629D-01     -0.101877D+00
   zz         0.601085D+02      0.890715D+01      0.991055D+01

 ----------------------------------------------------------------------

 Dipole orientation:
     6          1.25991871         -1.68119661         -0.01166511
    16          3.75386061         -1.93169466          2.34979842
     6         -0.16100742          0.82800686          0.04815165
     7         -1.63703988          1.32242587          2.33468755
     6         -1.87126218          1.07419985         -2.29932857
     8         -1.29194578          0.27619647         -4.34160282
     8         -4.02638801          2.32096490         -1.86530834
     1          1.21823998          2.35625068         -0.12727899
     1         -0.04610662         -3.26450866          0.18416272
     1          2.19409793         -1.88860472         -1.83176589
     1         -4.02541986          2.70193517         -0.04800774
     1         -0.55245697          2.04924791          3.72984930
     1         -2.46405836         -0.27464992          2.99801011
     1          2.25397271         -2.13290585          4.38779632

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.181461D+01      0.461228D+01      0.153849D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.181461D+01      0.461228D+01      0.153849D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.687261D+02      0.101842D+02      0.113314D+02
   aniso      0.274821D+02      0.407242D+01      0.453118D+01
   xx         0.725601D+02      0.107523D+02      0.119635D+02
   yx        -0.109462D+02     -0.162206D+01     -0.180479D+01
   yy         0.584587D+02      0.866268D+01      0.963854D+01
   zx         0.708573D+01      0.105000D+01      0.116828D+01
   zy        -0.986700D+00     -0.146214D+00     -0.162685D+00
   zz         0.751595D+02      0.111375D+02      0.123921D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.753706D+02      0.111688D+02      0.124269D+02
   aniso      0.257171D+02      0.381088D+01      0.424018D+01
   xx         0.780889D+02      0.115716D+02      0.128751D+02
   yx        -0.108665D+02     -0.161024D+01     -0.179164D+01
   yy         0.673461D+02      0.997966D+01      0.111039D+02
   zx         0.719739D+01      0.106654D+01      0.118669D+01
   zy        -0.777862D+00     -0.115267D+00     -0.128252D+00
   zz         0.806768D+02      0.119551D+02      0.133018D+02

 ----------------------------------------------------------------------
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 BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES.
 Job cpu time:       0 days  1 hours 16 minutes  4.9 seconds.
 Elapsed time:       0 days  0 hours  9 minutes 33.0 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 10:56:42 2021.
